CID 97987749

103877-00-5

Structural Information

Molecular Formula
C17H17N3O4S
SMILES
CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC
InChI
InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKey
BNOSHBGSJBEMGC-UHFFFAOYSA-N
Compound name
4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-methylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.09396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10124 181.9
[M+Na]+ 382.08318 192.7
[M-H]- 358.08668 184.6
[M+NH4]+ 377.12778 193.2
[M+K]+ 398.05712 186.9
[M+H-H2O]+ 342.09122 174.1
[M+HCOO]- 404.09216 195.3
[M+CH3COO]- 418.10781 209.5
[M+Na-2H]- 380.06863 181.9
[M]+ 359.09341 189.6
[M]- 359.09451 189.6
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.