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 197.4
[M+Na]+ 442.10432 207.2
[M-H]- 418.10782 202.3
[M+NH4]+ 437.14892 207.4
[M+K]+ 458.07826 202.9
[M+H-H2O]+ 402.11236 189.8
[M+HCOO]- 464.11330 212.0
[M+CH3COO]- 478.12895 224.7
[M+Na-2H]- 440.08977 197.9
[M]+ 419.11455 206.6
[M]- 419.11565 206.6
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.