CID 3566065

20618-56-8

Structural Information

Molecular Formula
C16H15NO3S
SMILES
CC1=CC=C(C=C1)SCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H15NO3S/c1-12-5-7-15(8-6-12)21-10-9-16(18)13-3-2-4-14(11-13)17(19)20/h2-8,11H,9-10H2,1H3
InChIKey
GSFSIYJOPUITLX-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)sulfanyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.07727 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08455 168.3
[M+Na]+ 324.06649 173.9
[M-H]- 300.06999 174.8
[M+NH4]+ 319.11109 182.6
[M+K]+ 340.04043 165.3
[M+H-H2O]+ 284.07453 164.8
[M+HCOO]- 346.07547 187.0
[M+CH3COO]- 360.09112 197.4
[M+Na-2H]- 322.05194 170.9
[M]+ 301.07672 169.3
[M]- 301.07782 169.3
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.