CID 175134

72727-71-0

Structural Information

Molecular Formula
C19H32O3
SMILES
CCCCOC(=O)CC(C)(C=CC1C(=CCCC1(C)C)C)O
InChI
InChI=1S/C19H32O3/c1-6-7-13-22-17(20)14-19(5,21)12-10-16-15(2)9-8-11-18(16,3)4/h9-10,12,16,21H,6-8,11,13-14H2,1-5H3
InChIKey
QRQVLSMUEPAWSS-UHFFFAOYSA-N
Compound name
butyl 3-hydroxy-3-methyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-4-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

308.23514 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.242416 177.3
[M+Na]+ 331.224358 181.6
[M-H]- 307.227864 178.4
[M+NH4]+ 326.268963 194.0
[M+K]+ 347.198298 178.6
[M+H-H2O]+ 291.232400 172.4
[M+HCOO]- 353.233341 192.7
[M+CH3COO]- 367.248991 205.6
[M+Na-2H]- 329.209806 177.7
[M]+ 308.23459142 179.0
[M]- 308.23568858 179.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.