CID 16095901

924663-37-6

Structural Information

Molecular Formula
C18H21N3O5S
SMILES
CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])OCCCOC
InChI
InChI=1S/C18H21N3O5S/c1-13-16(21(22)9-8-17(13)26-11-5-10-25-2)12-27(23,24)18-19-14-6-3-4-7-15(14)20-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,19,20)
InChIKey
FZBHTBNDQGWAAS-UHFFFAOYSA-N
Compound name
2-[[4-(3-methoxypropoxy)-3-methyl-1-oxidopyridin-1-ium-2-yl]methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.12018 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12746 192.2
[M+Na]+ 414.10940 200.9
[M-H]- 390.11290 194.6
[M+NH4]+ 409.15400 201.3
[M+K]+ 430.08334 190.3
[M+H-H2O]+ 374.11744 188.3
[M+HCOO]- 436.11838 205.3
[M+CH3COO]- 450.13403 204.2
[M+Na-2H]- 412.09485 197.5
[M]+ 391.11963 197.1
[M]- 391.12073 197.1
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

No patent data available for this compound.