CID 36307

P-nitrophenylthioacetophenone

Structural Information

Molecular Formula
C14H11NO3S
SMILES
C1=CC=C(C=C1)C(=O)CSC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO3S/c16-14(11-4-2-1-3-5-11)10-19-13-8-6-12(7-9-13)15(17)18/h1-9H,10H2
InChIKey
MSDOBISTMBKIFE-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)sulfanyl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

273.04596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.05324 159.4
[M+Na]+ 296.03518 165.1
[M-H]- 272.03868 166.0
[M+NH4]+ 291.07978 174.6
[M+K]+ 312.00912 156.9
[M+H-H2O]+ 256.04322 156.2
[M+HCOO]- 318.04416 178.9
[M+CH3COO]- 332.05981 190.3
[M+Na-2H]- 294.02063 163.7
[M]+ 273.04541 159.4
[M]- 273.04651 159.4
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

patents stripe