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]+ 295.03026 159.5
[M+Na]+ 317.01220 174.8
[M+NH4]+ 312.05680 169.1
[M+K]+ 332.98614 166.8
[M-H]- 293.01570 166.5
[M+Na-2H]- 314.99765 169.0
[M]+ 294.02243 164.5
[M]- 294.02353 164.5
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.