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

No literature data available for this compound.

Patent stripe

patents stripe