CID 6479421

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

Structural Information

Molecular Formula
C21H21N3O4S2
SMILES
CC(C)S(=O)(=O)N1C2=C(C=CC(=C2)/C(=C\C#C)/C3=CC=C(C=C3)S(=O)(=O)C)N=C1N
InChI
InChI=1S/C21H21N3O4S2/c1-5-6-18(15-7-10-17(11-8-15)29(4,25)26)16-9-12-19-20(13-16)24(21(22)23-19)30(27,28)14(2)3/h1,6-14H,2-4H3,(H2,22,23)/b18-6-
InChIKey
YEIKFFDTASNZLO-FXBPXSCXSA-N
Compound name
6-[(Z)-1-(4-methylsulfonylphenyl)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

443.09735 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.10463 224.7
[M+Na]+ 466.08657 235.5
[M-H]- 442.09007 227.4
[M+NH4]+ 461.13117 232.7
[M+K]+ 482.06051 228.0
[M+H-H2O]+ 426.09461 211.5
[M+HCOO]- 488.09555 227.1
[M+CH3COO]- 502.11120 230.2
[M+Na-2H]- 464.07202 221.6
[M]+ 443.09680 223.7
[M]- 443.09790 223.7
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.