CID 3055103

Brn 0847286

Structural Information

Molecular Formula
C13H11N3O5S
SMILES
CN1C2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N=C1C3=CC=CO3
InChI
InChI=1S/C13H11N3O5S/c1-16-11-8(15-12(16)9-3-2-4-21-9)5-7(13(17)18)6-10(11)22(14,19)20/h2-6H,1H3,(H,17,18)(H2,14,19,20)
InChIKey
ZMBAAUSAAATAPI-UHFFFAOYSA-N
Compound name
2-(furan-2-yl)-1-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.04193 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04921 170.1
[M+Na]+ 344.03115 181.9
[M-H]- 320.03465 176.7
[M+NH4]+ 339.07575 184.8
[M+K]+ 360.00509 179.3
[M+H-H2O]+ 304.03919 164.8
[M+HCOO]- 366.04013 187.1
[M+CH3COO]- 380.05578 202.2
[M+Na-2H]- 342.01660 172.2
[M]+ 321.04138 176.8
[M]- 321.04248 176.8
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.