CID 2756602

6-benzoyl-cyclohex-3-enecarboxylic acid

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

C1C=CCC(C1C(=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C14H14O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-7,11-12H,8-9H2,(H,16,17)

InChIKey

JJALHZDTTJJYCI-UHFFFAOYSA-N

Compound name

6-benzoylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 230.0943 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.101576	150.4
[M+Na]+	253.083518	155.3
[M-H]-	229.087024	155.2
[M+NH4]+	248.128123	166.9
[M+K]+	269.057458	152.4
[M+H-H2O]+	213.091560	143.5
[M+HCOO]-	275.092501	169.4
[M+CH3COO]-	289.108151	187.5
[M+Na-2H]-	251.068966	152.9
[M]+	230.09375142	146.8
[M]-	230.09484858	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe