CID 170737

2-nitro-5-(phenylthio)aniline

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

C1=CC=C(C=C1)SC2=CC(=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C12H10N2O2S/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2

InChIKey

AJGJUXSVUPXOHL-UHFFFAOYSA-N

Compound name

2-nitro-5-phenylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 246.0463 Da
Monoisotopic Mass: 3.3
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	162.6
[M+NH4]+	264.08012	157.6
[M+K]+	285.00946	156.0
[M-H]-	245.03902	155.1
[M+Na-2H]-	267.02097	157.5
[M]+	246.04575	152.6
[M]-	246.04685	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe