CID 3055100

Brn 0942935

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]+ 374.11690 187.2
[M+Na]+ 396.09884 196.9
[M-H]- 372.10234 191.7
[M+NH4]+ 391.14344 199.0
[M+K]+ 412.07278 191.0
[M+H-H2O]+ 356.10688 179.7
[M+HCOO]- 418.10782 202.1
[M+CH3COO]- 432.12347 214.5
[M+Na-2H]- 394.08429 188.8
[M]+ 373.10907 192.6
[M]- 373.11017 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.