CID 3055100

72020-28-1

Structural Information

Molecular Formula
C18H19N3O4S
SMILES
CC1=NC2=C(N1CCCC3=CC=CC=C3)C(=CC(=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C18H19N3O4S/c1-12-20-15-10-14(18(22)23)11-16(26(19,24)25)17(15)21(12)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,22,23)(H2,19,24,25)
InChIKey
ZEUAYUQRYOUVLB-UHFFFAOYSA-N
Compound name
2-methyl-1-(3-phenylpropyl)-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.10962 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.116896 187.2
[M+Na]+ 396.098838 196.9
[M-H]- 372.102344 191.7
[M+NH4]+ 391.143443 199.0
[M+K]+ 412.072778 191.0
[M+H-H2O]+ 356.106880 179.7
[M+HCOO]- 418.107821 202.1
[M+CH3COO]- 432.123471 214.5
[M+Na-2H]- 394.084286 188.8
[M]+ 373.10907142 192.6
[M]- 373.11016858 192.6
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.