CID 6479420

1-isopropylsulfonyl-6-[(z)-1-(4-methylsulfanylphenyl)but-1-en-3-ynyl]benzimidazol-2-amine

Structural Information

Molecular Formula
C21H21N3O2S2
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C\C#C)/C3=CC=C(C=C3)SC)N=C1N
InChI
InChI=1S/C21H21N3O2S2/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
PKVMLEDRQCPCAJ-FXBPXSCXSA-N
Compound name
6-[(Z)-1-(4-methylsulfanylphenyl)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

411.1075 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11478 212.6
[M+Na]+ 434.09672 224.0
[M-H]- 410.10022 215.4
[M+NH4]+ 429.14132 222.4
[M+K]+ 450.07066 215.4
[M+H-H2O]+ 394.10476 199.2
[M+HCOO]- 456.10570 216.0
[M+CH3COO]- 470.12135 227.2
[M+Na-2H]- 432.08217 208.3
[M]+ 411.10695 211.2
[M]- 411.10805 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.