CID 6444753

2,4-hexadienoic acid, cyclohexyl ester

Structural Information

Molecular Formula
C12H18O2
SMILES
C/C=C/C=C/C(=O)OC1CCCCC1
InChI
InChI=1S/C12H18O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-3,5,10-11H,4,6-9H2,1H3/b3-2+,10-5+
InChIKey
PXMGDFPSLWNZLC-XPQLPGEHSA-N
Compound name
cyclohexyl (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

194.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.137956 146.5
[M+Na]+ 217.119898 150.3
[M-H]- 193.123404 148.7
[M+NH4]+ 212.164503 165.6
[M+K]+ 233.093838 148.1
[M+H-H2O]+ 177.127940 140.5
[M+HCOO]- 239.128881 165.8
[M+CH3COO]- 253.144531 181.8
[M+Na-2H]- 215.105346 148.9
[M]+ 194.13013142 143.1
[M]- 194.13122858 143.1
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