CID 3055096

Brn 0938302

Structural Information

Molecular Formula
C16H15N3O4S
SMILES
C1=CC=C(C=C1)CCN2C=NC3=C2C(=CC(=C3)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C16H15N3O4S/c17-24(22,23)14-9-12(16(20)21)8-13-15(14)19(10-18-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,20,21)(H2,17,22,23)
InChIKey
JZOKXYITNBMTJT-UHFFFAOYSA-N
Compound name
1-(2-phenylethyl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.07834 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08562 178.1
[M+Na]+ 368.06756 188.0
[M-H]- 344.07106 182.6
[M+NH4]+ 363.11216 190.8
[M+K]+ 384.04150 182.4
[M+H-H2O]+ 328.07560 170.7
[M+HCOO]- 390.07654 193.8
[M+CH3COO]- 404.09219 207.3
[M+Na-2H]- 366.05301 181.3
[M]+ 345.07779 182.4
[M]- 345.07889 182.4
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.