CID 6445760

(e)-2-carboxy-alpha-((2-chlorophenyl)methylene)benzeneacetic acid

Structural Information

Molecular Formula
C16H11ClO4
SMILES
C1=CC=C(C(=C1)/C=C(\C2=CC=CC=C2C(=O)O)/C(=O)O)Cl
InChI
InChI=1S/C16H11ClO4/c17-14-8-4-1-5-10(14)9-13(16(20)21)11-6-2-3-7-12(11)15(18)19/h1-9H,(H,18,19)(H,20,21)/b13-9+
InChIKey
LCKJTJBSFUELDT-UKTHLTGXSA-N
Compound name
2-[(E)-1-carboxy-2-(2-chlorophenyl)ethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.03458 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.04186 163.5
[M+Na]+ 325.02380 170.9
[M-H]- 301.02730 167.8
[M+NH4]+ 320.06840 177.6
[M+K]+ 340.99774 165.2
[M+H-H2O]+ 285.03184 157.6
[M+HCOO]- 347.03278 178.3
[M+CH3COO]- 361.04843 197.0
[M+Na-2H]- 323.00925 164.4
[M]+ 302.03403 164.5
[M]- 302.03513 164.5
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.