CID 51970

73651-48-6

Structural Information

Molecular Formula
C13H11ClN2O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C13H11ClN2O2S/c14-10-4-6-13(7-5-10)19-9-15-11-2-1-3-12(8-11)16(17)18/h1-8,15H,9H2
InChIKey
LDPVWEOAIFEDDW-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)sulfanylmethyl]-3-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.02298 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.030256 161.3
[M+Na]+ 317.012198 167.9
[M-H]- 293.015704 167.8
[M+NH4]+ 312.056803 176.6
[M+K]+ 332.986138 157.9
[M+H-H2O]+ 277.020240 159.1
[M+HCOO]- 339.021181 178.1
[M+CH3COO]- 353.036831 195.0
[M+Na-2H]- 314.997646 166.5
[M]+ 294.02243142 162.7
[M]- 294.02352858 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.