CID 142232

1-nitro-3-(phenylsulfanyl)benzene

Structural Information

Molecular Formula
C12H9NO2S
SMILES
C1=CC=C(C=C1)SC2=CC=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H9NO2S/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H
InChIKey
LHVHVBIVNJWKDK-UHFFFAOYSA-N
Compound name
1-nitro-3-phenylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

231.0354 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.042676 147.1
[M+Na]+ 254.024618 154.1
[M-H]- 230.028124 154.1
[M+NH4]+ 249.069223 164.4
[M+K]+ 269.998558 145.9
[M+H-H2O]+ 214.032660 144.5
[M+HCOO]- 276.033601 168.1
[M+CH3COO]- 290.049251 182.6
[M+Na-2H]- 252.010066 153.3
[M]+ 231.03485142 146.5
[M]- 231.03594858 146.5
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