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]+ 360.101236 181.9
[M+Na]+ 382.083178 192.7
[M-H]- 358.086684 184.6
[M+NH4]+ 377.127783 193.2
[M+K]+ 398.057118 186.9
[M+H-H2O]+ 342.091220 174.1
[M+HCOO]- 404.092161 195.3
[M+CH3COO]- 418.107811 209.5
[M+Na-2H]- 380.068626 181.9
[M]+ 359.09341142 189.6
[M]- 359.09450858 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.