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

2
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

patents stripe