CID 5981188

(e)-4-(3-oxo-3-phenylprop-1-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C16H12O3
SMILES
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H12O3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H,(H,18,19)/b11-8+
InChIKey
BFLGEZGYYCQWRT-DHZHZOJOSA-N
Compound name
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

127
Patents

252.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08592 156.0
[M+Na]+ 275.06786 162.4
[M-H]- 251.07136 161.2
[M+NH4]+ 270.11246 171.7
[M+K]+ 291.04180 158.1
[M+H-H2O]+ 235.07590 148.7
[M+HCOO]- 297.07684 177.4
[M+CH3COO]- 311.09249 191.3
[M+Na-2H]- 273.05331 159.4
[M]+ 252.07809 155.1
[M]- 252.07919 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe