2-chloro-3-[6-[2-[(z)-c-(5,6-dihydro-1,4,2-dioxazin-3-yl)-n-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol (C21H16ClFN4O6)

Structural Information

Molecular Formula

SMILES

CO/N=C(/C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC(=C3Cl)O)F)\C4=NOCCO4

InChI

InChI=1S/C21H16ClFN4O6/c1-29-26-18(21-27-31-10-9-30-21)12-5-2-3-7-14(12)32-19-17(23)20(25-11-24-19)33-15-8-4-6-13(28)16(15)22/h2-8,11,28H,9-10H2,1H3/b26-18-

InChIKey

NRVWJZHPVAQKNS-ITYLOYPMSA-N

Compound name

2-chloro-3-[6-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	475.081526	208.8
[M+Na]+	497.063468	216.2
[M-H]-	473.066974	217.5
[M+NH4]+	492.108073	209.2
[M+K]+	513.037408	213.6
[M+H-H2O]+	457.071510	194.1
[M+HCOO]-	519.072451	219.6
[M+CH3COO]-	533.088101	216.2
[M+Na-2H]-	495.048916	211.7
[M]+	474.07370142	214.1
[M]-	474.07479858	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.081526

208.8

[M+Na]+

497.063468

216.2

[M-H]-

473.066974

217.5

[M+NH4]+

492.108073

209.2

[M+K]+

513.037408

213.6

[M+H-H2O]+

457.071510

194.1

[M+HCOO]-

519.072451

219.6

[M+CH3COO]-

533.088101

216.2

[M+Na-2H]-

495.048916

211.7

[M]+

474.07370142

214.1

[M]-

474.07479858

214.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-chloro-3-[6-[2-[(z)-c-(5,6-dihydro-1,4,2-dioxazin-3-yl)-n-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe