CID 7566

4-(p-nitrophenylthio)aniline

Structural Information

Molecular Formula
C12H10N2O2S
SMILES
C1=CC(=CC=C1N)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
InChIKey
ZBPKGHOGUVVDLF-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

150
Patents

246.0463 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05358 149.8
[M+Na]+ 269.03552 156.6
[M-H]- 245.03902 156.3
[M+NH4]+ 264.08012 166.0
[M+K]+ 285.00946 147.8
[M+H-H2O]+ 229.04356 146.8
[M+HCOO]- 291.04450 170.9
[M+CH3COO]- 305.06015 187.5
[M+Na-2H]- 267.02097 155.1
[M]+ 246.04575 147.7
[M]- 246.04685 147.7
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