CID 6479379

Chembl126795

Structural Information

Molecular Formula
C20H17F2N3O2S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC(=C(C=C3)F)F)N=C1N
InChI
InChI=1S/C20H17F2N3O2S/c1-4-5-15(13-6-8-16(21)17(22)10-13)14-7-9-18-19(11-14)25(20(23)24-18)28(26,27)12(2)3/h1,5-12H,2-3H3,(H2,23,24)/b15-5+
InChIKey
LOFXFDSLUPTYNA-PJQLUOCWSA-N
Compound name
6-[(Z)-1-(3,4-difluorophenyl)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

401.10095 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.10823 201.9
[M+Na]+ 424.09017 214.1
[M-H]- 400.09367 202.4
[M+NH4]+ 419.13477 211.6
[M+K]+ 440.06411 205.4
[M+H-H2O]+ 384.09821 186.2
[M+HCOO]- 446.09915 208.5
[M+CH3COO]- 460.11480 226.9
[M+Na-2H]- 422.07562 197.5
[M]+ 401.10040 197.6
[M]- 401.10150 197.6
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.