CID 5383969

14393-45-4

Structural Information

Molecular Formula
C12H18O2
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=O)O
InChI
InChI=1S/C12H18O2/c1-9-5-4-8-12(2,3)10(9)6-7-11(13)14/h6-7H,4-5,8H2,1-3H3,(H,13,14)/b7-6+
InChIKey
RCVGWZAQWMJQHG-VOTSOKGWSA-N
Compound name
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

52
Patents

194.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 143.3
[M+Na]+ 217.11990 150.2
[M-H]- 193.12340 145.6
[M+NH4]+ 212.16450 164.5
[M+K]+ 233.09384 147.8
[M+H-H2O]+ 177.12794 139.1
[M+HCOO]- 239.12888 162.4
[M+CH3COO]- 253.14453 182.8
[M+Na-2H]- 215.10535 146.2
[M]+ 194.13013 141.5
[M]- 194.13123 141.5
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