PubChemLite - 1152781-51-5 (C21H18ClF5N2O4)

Structural Information

Molecular Formula

SMILES

COC[C@@]([C@H](C1=C(C(=C(C=C1)OC)F)Cl)NC2=CC(=CC3=C2C=CC(=O)N3)F)(C(F)(F)F)O

InChI

InChI=1S/C21H18ClF5N2O4/c1-32-9-20(31,21(25,26)27)19(12-3-5-15(33-2)18(24)17(12)22)29-14-8-10(23)7-13-11(14)4-6-16(30)28-13/h3-8,19,29,31H,9H2,1-2H3,(H,28,30)/t19-,20+/m0/s1

InChIKey

GVVXAENDJXFVQE-VQTJNVASSA-N

Compound name

5-[[(1S,2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propyl]amino]-7-fluoro-1H-quinolin-2-one

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]+	493.09480	208.3
[M+Na]+	515.07674	218.0
[M-H]-	491.08024	206.2
[M+NH4]+	510.12134	214.9
[M+K]+	531.05068	210.6
[M+H-H2O]+	475.08478	196.4
[M+HCOO]-	537.08572	213.4
[M+CH3COO]-	551.10137	236.6
[M+Na-2H]-	513.06219	209.2
[M]+	492.08697	207.4
[M]-	492.08807	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.09480

208.3

[M+Na]+

515.07674

218.0

[M-H]-

491.08024

206.2

[M+NH4]+

510.12134

214.9

[M+K]+

531.05068

210.6

[M+H-H2O]+

475.08478

196.4

[M+HCOO]-

537.08572

213.4

[M+CH3COO]-

551.10137

236.6

[M+Na-2H]-

513.06219

209.2

[M]+

492.08697

207.4

[M]-

492.08807

207.4

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

1152781-51-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe