CID 18408

S-phenyl p-nitrothiobenzoate

Structural Information

Molecular Formula
C13H9NO3S
SMILES
C1=CC=C(C=C1)SC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO3S/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H
InChIKey
OJZKFJGPRODCAB-UHFFFAOYSA-N
Compound name
S-phenyl 4-nitrobenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.0303 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.03758 154.9
[M+Na]+ 282.01952 161.2
[M-H]- 258.02302 161.7
[M+NH4]+ 277.06412 170.8
[M+K]+ 297.99346 153.2
[M+H-H2O]+ 242.02756 151.9
[M+HCOO]- 304.02850 174.8
[M+CH3COO]- 318.04415 186.6
[M+Na-2H]- 280.00497 159.7
[M]+ 259.02975 154.5
[M]- 259.03085 154.5
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.