CID 3055092

72020-20-3

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
COC1=C(C=C(C=C1)CCN2C=NC3=C2C(=CC(=C3)C(=O)O)S(=O)(=O)N)OC
InChI
InChI=1S/C18H19N3O6S/c1-26-14-4-3-11(7-15(14)27-2)5-6-21-10-20-13-8-12(18(22)23)9-16(17(13)21)28(19,24)25/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)(H2,19,24,25)
InChIKey
LEWCMZUUNABDKA-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09946 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 192.7
[M+Na]+ 428.088678 202.2
[M-H]- 404.092184 197.4
[M+NH4]+ 423.133283 203.1
[M+K]+ 444.062618 198.1
[M+H-H2O]+ 388.096720 185.0
[M+HCOO]- 450.097661 207.8
[M+CH3COO]- 464.113311 220.4
[M+Na-2H]- 426.074126 194.3
[M]+ 405.09891142 201.1
[M]- 405.10000858 201.1
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.