CID 5387873

Nsc629032

Structural Information

Molecular Formula
C15H11ClO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)/C(=C/C2=CC=CC=C2Cl)/C(=O)O
InChI
InChI=1S/C15H11ClO4S/c16-13-9-5-4-6-11(13)10-14(15(17)18)21(19,20)12-7-2-1-3-8-12/h1-10H,(H,17,18)/b14-10+
InChIKey
MKBJBCHFVNPXSA-GXDHUFHOSA-N
Compound name
(E)-2-(benzenesulfonyl)-3-(2-chlorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.00665 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.01393 167.4
[M+Na]+ 344.99587 175.4
[M-H]- 320.99937 173.2
[M+NH4]+ 340.04047 181.8
[M+K]+ 360.96981 169.3
[M+H-H2O]+ 305.00391 161.7
[M+HCOO]- 367.00485 178.4
[M+CH3COO]- 381.02050 197.5
[M+Na-2H]- 342.98132 169.5
[M]+ 322.00610 171.0
[M]- 322.00720 171.0
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.