CID 15644

1755-52-8

Structural Information

Molecular Formula
C17H22O3
SMILES
CCC1=C(CCC(C1C)C(=O)O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C17H22O3/c1-4-14-11(2)15(17(18)19)9-10-16(14)12-5-7-13(20-3)8-6-12/h5-8,11,15H,4,9-10H2,1-3H3,(H,18,19)
InChIKey
VJKVHUZOVAWKEB-UHFFFAOYSA-N
Compound name
3-ethyl-4-(4-methoxyphenyl)-2-methylcyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

22
Patents

274.1569 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.164176 163.9
[M+Na]+ 297.146118 170.3
[M-H]- 273.149624 169.2
[M+NH4]+ 292.190723 179.7
[M+K]+ 313.120058 167.0
[M+H-H2O]+ 257.154160 156.9
[M+HCOO]- 319.155101 182.7
[M+CH3COO]- 333.170751 200.1
[M+Na-2H]- 295.131566 164.0
[M]+ 274.15635142 163.9
[M]- 274.15744858 163.9
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