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]+ 322.02992 170.1
[M+Na]+ 344.01186 176.5
[M-H]- 320.01536 176.5
[M+NH4]+ 339.05646 184.4
[M+K]+ 359.98580 166.7
[M+H-H2O]+ 304.01990 167.8
[M+HCOO]- 366.02084 184.7
[M+CH3COO]- 380.03649 198.1
[M+Na-2H]- 341.99731 172.7
[M]+ 321.02209 173.0
[M]- 321.02319 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.