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

64
Patents

246.0463 Da
Monoisotopic Mass

3.3
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