CID 3055098

Brn 0946796

Structural Information

Molecular Formula
C19H21N3O6S
SMILES
CC1=NC2=C(N1CCC3=CC(=C(C=C3)OC)OC)C(=CC(=C2)C(=O)O)S(=O)(=O)N
InChI
InChI=1S/C19H21N3O6S/c1-11-21-14-9-13(19(23)24)10-17(29(20,25)26)18(14)22(11)7-6-12-4-5-15(27-2)16(8-12)28-3/h4-5,8-10H,6-7H2,1-3H3,(H,23,24)(H2,20,25,26)
InChIKey
ATVOBUNSYSICSO-UHFFFAOYSA-N
Compound name
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-7-sulfamoylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1151 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12238 198.0
[M+Na]+ 442.10432 209.0
[M+NH4]+ 437.14892 201.6
[M+K]+ 458.07826 205.4
[M-H]- 418.10782 198.3
[M+Na-2H]- 440.08977 201.2
[M]+ 419.11455 199.8
[M]- 419.11565 199.8
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.