CID 226033

4-methyl-n-(2-nitrophenyl)sulfanylaniline

Structural Information

Molecular Formula
C13H12N2O2S
SMILES
CC1=CC=C(C=C1)NSC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O2S/c1-10-6-8-11(9-7-10)14-18-13-5-3-2-4-12(13)15(16)17/h2-9,14H,1H3
InChIKey
DUOCQDQMSWPLKI-UHFFFAOYSA-N
Compound name
4-methyl-N-(2-nitrophenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06195 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 152.8
[M+Na]+ 283.05117 167.3
[M+NH4]+ 278.09577 162.2
[M+K]+ 299.02511 160.2
[M-H]- 259.05467 159.8
[M+Na-2H]- 281.03662 162.3
[M]+ 260.06140 157.3
[M]- 260.06250 157.3
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

No patent data available for this compound.