CID 6479381

Chembl39588

Structural Information

Molecular Formula
C21H21N3O3S
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C/C#C)/C3=CC=C(C=C3)OC)N=C1N
InChI
InChI=1S/C21H21N3O3S/c1-5-6-18(15-7-10-17(27-4)11-8-15)16-9-12-19-20(13-16)24(21(22)23-19)28(25,26)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6+
InChIKey
SMGGWTKMRGHWPW-NGYBGAFCSA-N
Compound name
6-[(E)-1-(4-methoxyphenyl)but-1-en-3-ynyl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

395.13037 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.13765 207.2
[M+Na]+ 418.11959 218.1
[M-H]- 394.12309 209.8
[M+NH4]+ 413.16419 216.9
[M+K]+ 434.09353 210.5
[M+H-H2O]+ 378.12763 192.7
[M+HCOO]- 440.12857 215.5
[M+CH3COO]- 454.14422 225.7
[M+Na-2H]- 416.10504 204.0
[M]+ 395.12982 205.9
[M]- 395.13092 205.9
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.