CID 6479380

Chembl128419

Structural Information

Molecular Formula
C21H20FN3O3S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC(=C(C=C3)OC)F)N=C1N
InChI
InChI=1S/C21H20FN3O3S/c1-5-6-16(14-8-10-20(28-4)17(22)11-14)15-7-9-18-19(12-15)25(21(23)24-18)29(26,27)13(2)3/h1,6-13H,2-4H3,(H2,23,24)/b16-6+
InChIKey
YGCUSZMXCWJXQW-OMCISZLKSA-N
Compound name
6-[(Z)-1-(3-fluoro-4-methoxyphenyl)but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.12094 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12822 207.6
[M+Na]+ 436.11016 219.1
[M-H]- 412.11366 209.2
[M+NH4]+ 431.15476 216.8
[M+K]+ 452.08410 211.3
[M+H-H2O]+ 396.11820 192.5
[M+HCOO]- 458.11914 215.0
[M+CH3COO]- 472.13479 229.2
[M+Na-2H]- 434.09561 203.5
[M]+ 413.12039 205.7
[M]- 413.12149 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.