CID 13720

4-nitrophenyl phenyl sulfide

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

145
Patents

231.0354 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04268 147.1
[M+Na]+ 254.02462 154.1
[M-H]- 230.02812 154.1
[M+NH4]+ 249.06922 164.4
[M+K]+ 269.99856 145.9
[M+H-H2O]+ 214.03266 144.5
[M+HCOO]- 276.03360 168.1
[M+CH3COO]- 290.04925 182.6
[M+Na-2H]- 252.01007 153.3
[M]+ 231.03485 146.5
[M]- 231.03595 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