CID 6445761

Benzeneacetic acid, 2-carboxy-alpha-(phenylmethylene)-, (e)-

Structural Information

Molecular Formula
C16H12O4
SMILES
C1=CC=C(C=C1)/C=C(\C2=CC=CC=C2C(=O)O)/C(=O)O
InChI
InChI=1S/C16H12O4/c17-15(18)13-9-5-4-8-12(13)14(16(19)20)10-11-6-2-1-3-7-11/h1-10H,(H,17,18)(H,19,20)/b14-10+
InChIKey
ZMALDBNYMHGLIV-GXDHUFHOSA-N
Compound name
2-[(E)-1-carboxy-2-phenylethenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.07355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.080826 159.3
[M+Na]+ 291.062768 164.9
[M-H]- 267.066274 163.2
[M+NH4]+ 286.107373 173.5
[M+K]+ 307.036708 160.9
[M+H-H2O]+ 251.070810 152.2
[M+HCOO]- 313.071751 178.4
[M+CH3COO]- 327.087401 192.0
[M+Na-2H]- 289.048216 161.1
[M]+ 268.07300142 157.4
[M]- 268.07409858 157.4
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.