CID 23116

6631-87-4

Structural Information

Molecular Formula

C₁₃H₁₁ClN₂O₂S

SMILES

C1=CC(=CC=C1NCSC2=CC=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H11ClN2O2S/c14-10-1-7-13(8-2-10)19-9-15-11-3-5-12(6-4-11)16(17)18/h1-8,15H,9H2

InChIKey

OWRLOGVOPJWMPD-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)sulfanylmethyl]-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 294.02298 Da
Monoisotopic Mass: 4.7
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]+	295.03026	161.3
[M+Na]+	317.01220	167.9
[M-H]-	293.01570	167.8
[M+NH4]+	312.05680	176.6
[M+K]+	332.98614	157.9
[M+H-H2O]+	277.02024	159.1
[M+HCOO]-	339.02118	178.1
[M+CH3COO]-	353.03683	195.0
[M+Na-2H]-	314.99765	166.5
[M]+	294.02243	162.7
[M]-	294.02353	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe