CID 507300

2-(benzylthio)-3-nitropyridine

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)CSC2=C(C=CC=N2)[N+](=O)[O-]

InChI

InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2

InChIKey

CRGAGHBQCBIQPJ-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-3-nitropyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 89
Patents: 246.0463 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	247.05358	148.2
[M+Na]+	269.03552	163.6
[M+NH4]+	264.08012	157.4
[M+K]+	285.00946	156.4
[M-H]-	245.03902	154.2
[M+Na-2H]-	267.02097	158.0
[M]+	246.04575	152.6
[M]-	246.04685	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe