PubChemLite - Schembl13917423 (C20H21FN6O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)NC2=C(C=CC(=C2)F)CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O

InChI

InChI=1S/C20H21FN6O4S/c1-10-25-26-19(32-10)23-13-8-12(21)5-4-11(13)9-22-16(29)14-15(28)17(30)27-6-7-31-20(2,3)18(27)24-14/h4-5,8,28H,6-7,9H2,1-3H3,(H,22,29)(H,23,26)

InChIKey

NBJHHCUSZCVQPQ-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]phenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	461.14018	205.2
[M+Na]+	483.12212	214.7
[M-H]-	459.12562	210.0
[M+NH4]+	478.16672	211.4
[M+K]+	499.09606	209.4
[M+H-H2O]+	443.13016	195.1
[M+HCOO]-	505.13110	215.1
[M+CH3COO]-	519.14675	212.8
[M+Na-2H]-	481.10757	205.8
[M]+	460.13235	208.4
[M]-	460.13345	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.14018

205.2

[M+Na]+

483.12212

214.7

[M-H]-

459.12562

210.0

[M+NH4]+

478.16672

211.4

[M+K]+

499.09606

209.4

[M+H-H2O]+

443.13016

195.1

[M+HCOO]-

505.13110

215.1

[M+CH3COO]-

519.14675

212.8

[M+Na-2H]-

481.10757

205.8

[M]+

460.13235

208.4

[M]-

460.13345

208.4

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

Schembl13917423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe