CID 71587531

151602-51-6

Structural Information

Molecular Formula
C17H19N3O5S
SMILES
CC1=C(C(=CN=C1CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC
InChI
InChI=1S/C17H19N3O5S/c1-10-15(18-7-11(8-21)16(10)25-3)9-26(22,23)17-19-13-5-4-12(24-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20)
InChIKey
NXSJDCMGNOAVHM-UHFFFAOYSA-N
Compound name
[4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfonylmethyl]-5-methylpyridin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

377.10455 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11183 187.8
[M+Na]+ 400.09377 198.9
[M-H]- 376.09727 190.6
[M+NH4]+ 395.13837 198.3
[M+K]+ 416.06771 193.3
[M+H-H2O]+ 360.10181 180.2
[M+HCOO]- 422.10275 200.8
[M+CH3COO]- 436.11840 210.8
[M+Na-2H]- 398.07922 189.9
[M]+ 377.10400 196.1
[M]- 377.10510 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe