CID 6455671

85391-88-4

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC1(C2CCC(C2)C1/C=C/C(=O)O)C

InChI

InChI=1S/C12H18O2/c1-12(2)9-4-3-8(7-9)10(12)5-6-11(13)14/h5-6,8-10H,3-4,7H2,1-2H3,(H,13,14)/b6-5+

InChIKey

XSLQITRSSLYXKT-AATRIKPKSA-N

Compound name

(E)-3-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.13068 Da
Monoisotopic Mass: 3.2
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]+	195.137956	147.7
[M+Na]+	217.119898	155.1
[M-H]-	193.123404	149.2
[M+NH4]+	212.164503	173.9
[M+K]+	233.093838	151.7
[M+H-H2O]+	177.127940	144.8
[M+HCOO]-	239.128881	166.2
[M+CH3COO]-	253.144531	182.2
[M+Na-2H]-	215.105346	148.9
[M]+	194.13013142	146.4
[M]-	194.13122858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.