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]+ 309.24242 177.3
[M+Na]+ 331.22436 181.6
[M-H]- 307.22786 178.4
[M+NH4]+ 326.26896 194.0
[M+K]+ 347.19830 178.6
[M+H-H2O]+ 291.23240 172.4
[M+HCOO]- 353.23334 192.7
[M+CH3COO]- 367.24899 205.6
[M+Na-2H]- 329.20981 177.7
[M]+ 308.23459 179.0
[M]- 308.23569 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.