CID 3055091

Brn 0923953

Structural Information

Molecular Formula
C9H9N3O4S
SMILES
CN1C=NC2=C1C(=CC(=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C9H9N3O4S/c1-12-4-11-6-2-5(9(13)14)3-7(8(6)12)17(10,15)16/h2-4H,1H3,(H,13,14)(H2,10,15,16)
InChIKey
VGNGFKYHJFCGRQ-UHFFFAOYSA-N
Compound name
1-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03137 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.03865 152.4
[M+Na]+ 278.02059 164.0
[M-H]- 254.02409 154.3
[M+NH4]+ 273.06519 169.3
[M+K]+ 293.99453 160.4
[M+H-H2O]+ 238.02863 146.8
[M+HCOO]- 300.02957 168.9
[M+CH3COO]- 314.04522 190.3
[M+Na-2H]- 276.00604 156.3
[M]+ 255.03082 156.8
[M]- 255.03192 156.8
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.