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 170.1
[M+Na]+ 334.08318 180.7
[M-H]- 310.08668 171.6
[M+NH4]+ 329.12778 185.0
[M+K]+ 350.05712 176.2
[M+H-H2O]+ 294.09122 164.0
[M+HCOO]- 356.09216 185.1
[M+CH3COO]- 370.10781 203.6
[M+Na-2H]- 332.06863 171.5
[M]+ 311.09341 176.2
[M]- 311.09451 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.