CID 10992053

176219-04-8

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
CC1=C[N+](=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-]
InChI
InChI=1S/C17H19N3O4S/c1-10-8-20(21)15(11(2)16(10)24-4)9-25(22)17-18-13-6-5-12(23-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19)
InChIKey
QZVDQETYNOBUPJ-UHFFFAOYSA-N
Compound name
6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

361.10962 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.116896 182.7
[M+Na]+ 384.098838 193.1
[M-H]- 360.102344 185.7
[M+NH4]+ 379.143443 193.7
[M+K]+ 400.072778 182.6
[M+H-H2O]+ 344.106880 179.3
[M+HCOO]- 406.107821 196.3
[M+CH3COO]- 420.123471 202.8
[M+Na-2H]- 382.084286 184.6
[M]+ 361.10907142 187.7
[M]- 361.11016858 187.7
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