CID 3055101

Brn 0932143

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]+ 312.10124 171.2
[M+Na]+ 334.08318 180.8
[M+NH4]+ 329.12778 175.8
[M+K]+ 350.05712 177.4
[M-H]- 310.08668 169.5
[M+Na-2H]- 332.06863 172.8
[M]+ 311.09341 172.2
[M]- 311.09451 172.2
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.