CID 4367929

2-(2-nitrophenylthio)acetophenone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.04596 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.053236 159.4
[M+Na]+ 296.035178 165.1
[M-H]- 272.038684 166.0
[M+NH4]+ 291.079783 174.6
[M+K]+ 312.009118 156.9
[M+H-H2O]+ 256.043220 156.2
[M+HCOO]- 318.044161 178.9
[M+CH3COO]- 332.059811 190.3
[M+Na-2H]- 294.020626 163.7
[M]+ 273.04541142 159.4
[M]- 273.04650858 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