CID 226033

4837-32-5

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.06923	154.0
[M+Na]+	283.05117	160.4
[M-H]-	259.05467	160.9
[M+NH4]+	278.09577	169.9
[M+K]+	299.02511	151.7
[M+H-H2O]+	243.05921	150.8
[M+HCOO]-	305.06015	175.4
[M+CH3COO]-	319.07580	191.3
[M+Na-2H]-	281.03662	159.9
[M]+	260.06140	153.3
[M]-	260.06250	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe