PubChemLite - Schembl23537230 (C20H13F3N4O3)

Structural Information

Molecular Formula

SMILES

C1[C@H](C2=C(CO1)NC(=O)C3=CC(=C(C=C32)F)F)NC(=O)NC4=CC(=C(C=C4)F)C#N

InChI

InChI=1S/C20H13F3N4O3/c21-13-2-1-10(3-9(13)6-24)25-20(29)27-17-8-30-7-16-18(17)11-4-14(22)15(23)5-12(11)19(28)26-16/h1-5,17H,7-8H2,(H,26,28)(H2,25,27,29)/t17-/m1/s1

InChIKey

ZRAKIAHSFGGPNQ-QGZVFWFLSA-N

Compound name

1-(3-cyano-4-fluorophenyl)-3-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea

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]+	415.10124	196.6
[M+Na]+	437.08318	207.6
[M-H]-	413.08668	197.3
[M+NH4]+	432.12778	203.7
[M+K]+	453.05712	199.0
[M+H-H2O]+	397.09122	178.4
[M+HCOO]-	459.09216	207.0
[M+CH3COO]-	473.10781	202.7
[M+Na-2H]-	435.06863	197.8
[M]+	414.09341	186.9
[M]-	414.09451	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.10124

196.6

[M+Na]+

437.08318

207.6

[M-H]-

413.08668

197.3

[M+NH4]+

432.12778

203.7

[M+K]+

453.05712

199.0

[M+H-H2O]+

397.09122

178.4

[M+HCOO]-

459.09216

207.0

[M+CH3COO]-

473.10781

202.7

[M+Na-2H]-

435.06863

197.8

[M]+

414.09341

186.9

[M]-

414.09451

186.9

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

Schembl23537230

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe