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

34
Patents

361.10962 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11690 182.7
[M+Na]+ 384.09884 193.1
[M-H]- 360.10234 185.7
[M+NH4]+ 379.14344 193.7
[M+K]+ 400.07278 182.6
[M+H-H2O]+ 344.10688 179.3
[M+HCOO]- 406.10782 196.3
[M+CH3COO]- 420.12347 202.8
[M+Na-2H]- 382.08429 184.6
[M]+ 361.10907 187.7
[M]- 361.11017 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