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]+ 406.10674 192.7
[M+Na]+ 428.08868 202.2
[M-H]- 404.09218 197.4
[M+NH4]+ 423.13328 203.1
[M+K]+ 444.06262 198.1
[M+H-H2O]+ 388.09672 185.0
[M+HCOO]- 450.09766 207.8
[M+CH3COO]- 464.11331 220.4
[M+Na-2H]- 426.07413 194.3
[M]+ 405.09891 201.1
[M]- 405.10001 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.