CID 501230

2-benzylsulfanyl-3-nitro-pyridine, 1-oxide

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
C1=CC=C(C=C1)CSC2=C(C=CC=[N+]2[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O3S/c15-13-8-4-7-11(14(16)17)12(13)18-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey
MQQFEHRMOXGQLZ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.0412 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.048476 157.5
[M+Na]+ 285.030418 163.6
[M-H]- 261.033924 161.7
[M+NH4]+ 280.075023 170.6
[M+K]+ 301.004358 150.3
[M+H-H2O]+ 245.038460 158.3
[M+HCOO]- 307.039401 175.5
[M+CH3COO]- 321.055051 180.3
[M+Na-2H]- 283.015866 164.3
[M]+ 262.04065142 154.3
[M]- 262.04174858 154.3
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.