CID 6479422

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

Structural Information

Molecular Formula
C21H21N3O3S2
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C\C#C)/C3=CC=C(C=C3)S(=O)C)N=C1N
InChI
InChI=1S/C21H21N3O3S2/c1-5-6-18(15-7-10-17(11-8-15)28(4)25)16-9-12-19-20(13-16)24(21(22)23-19)29(26,27)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6-
InChIKey
LNHGNHMKNIEIFV-FXBPXSCXSA-N
Compound name
6-[(Z)-1-(4-methylsulfinylphenyl)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

427.10245 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10973 216.8
[M+Na]+ 450.09167 227.5
[M-H]- 426.09517 219.5
[M+NH4]+ 445.13627 225.6
[M+K]+ 466.06561 219.6
[M+H-H2O]+ 410.09971 203.4
[M+HCOO]- 472.10065 219.4
[M+CH3COO]- 486.11630 229.3
[M+Na-2H]- 448.07712 211.9
[M]+ 427.10190 215.4
[M]- 427.10300 215.4
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.