CID 6479390

Chembl340576

Structural Information

Molecular Formula
C21H20FN3O2S
SMILES
CC#C/C=C(\C1=CC(=CC=C1)F)/C2=CC3=C(C=C2)N=C(N3S(=O)(=O)C(C)C)N
InChI
InChI=1S/C21H20FN3O2S/c1-4-5-9-18(15-7-6-8-17(22)12-15)16-10-11-19-20(13-16)25(21(23)24-19)28(26,27)14(2)3/h6-14H,1-3H3,(H2,23,24)/b18-9+
InChIKey
ZTZUVXJFAOISQQ-GIJQJNRQSA-N
Compound name
6-[(Z)-1-(3-fluorophenyl)pent-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.12604 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.13332 205.6
[M+Na]+ 420.11526 216.9
[M-H]- 396.11876 207.0
[M+NH4]+ 415.15986 215.4
[M+K]+ 436.08920 208.2
[M+H-H2O]+ 380.12330 190.4
[M+HCOO]- 442.12424 212.9
[M+CH3COO]- 456.13989 225.5
[M+Na-2H]- 418.10071 201.7
[M]+ 397.12549 202.1
[M]- 397.12659 202.1
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.