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]+ 263.04848 157.5
[M+Na]+ 285.03042 163.6
[M-H]- 261.03392 161.7
[M+NH4]+ 280.07502 170.6
[M+K]+ 301.00436 150.3
[M+H-H2O]+ 245.03846 158.3
[M+HCOO]- 307.03940 175.5
[M+CH3COO]- 321.05505 180.3
[M+Na-2H]- 283.01587 164.3
[M]+ 262.04065 154.3
[M]- 262.04175 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.