CID 6164632

331460-66-3

Structural Information

Molecular Formula
C16H13ClO4S
SMILES
CS(=O)(=O)OC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H13ClO4S/c1-22(19,20)21-15-9-2-12(3-10-15)4-11-16(18)13-5-7-14(17)8-6-13/h2-11H,1H3/b11-4+
InChIKey
VEUSDGOAVOQQPU-NYYWCZLTSA-N
Compound name
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0223 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.029576 172.2
[M+Na]+ 359.011518 181.4
[M-H]- 335.015024 179.5
[M+NH4]+ 354.056123 187.2
[M+K]+ 374.985458 175.5
[M+H-H2O]+ 319.019560 165.9
[M+HCOO]- 381.020501 185.4
[M+CH3COO]- 395.036151 203.2
[M+Na-2H]- 356.996966 174.5
[M]+ 336.02175142 178.9
[M]- 336.02284858 178.9
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.