CID 4390616

882748-86-9

Structural Information

Molecular Formula
C15H12ClNO3S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCSC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H12ClNO3S/c16-12-4-6-14(7-5-12)21-9-8-15(18)11-2-1-3-13(10-11)17(19)20/h1-7,10H,8-9H2
InChIKey
ANIBLMKVEXUSEC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.02264 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.029916 170.1
[M+Na]+ 344.011858 176.5
[M-H]- 320.015364 176.5
[M+NH4]+ 339.056463 184.4
[M+K]+ 359.985798 166.7
[M+H-H2O]+ 304.019900 167.8
[M+HCOO]- 366.020841 184.7
[M+CH3COO]- 380.036491 198.1
[M+Na-2H]- 341.997306 172.7
[M]+ 321.02209142 173.0
[M]- 321.02318858 173.0
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.