CID 3055101

1h-benzimidazole-5-carboxylic acid, 7-(aminosulfonyl)-1-butyl-2-methyl-

Structural Information

Molecular Formula
C13H17N3O4S
SMILES
CCCCN1C(=NC2=C1C(=CC(=C2)C(=O)O)S(=O)(=O)N)C
InChI
InChI=1S/C13H17N3O4S/c1-3-4-5-16-8(2)15-10-6-9(13(17)18)7-11(12(10)16)21(14,19)20/h6-7H,3-5H2,1-2H3,(H,17,18)(H2,14,19,20)
InChIKey
BHRDCJLHZXVLMH-UHFFFAOYSA-N
Compound name
1-butyl-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.09396 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.101236 170.1
[M+Na]+ 334.083178 180.7
[M-H]- 310.086684 171.6
[M+NH4]+ 329.127783 185.0
[M+K]+ 350.057118 176.2
[M+H-H2O]+ 294.091220 164.0
[M+HCOO]- 356.092161 185.1
[M+CH3COO]- 370.107811 203.6
[M+Na-2H]- 332.068626 171.5
[M]+ 311.09341142 176.2
[M]- 311.09450858 176.2
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.