CID 216439

Carvyl-3-methylbutyrate

Structural Information

Molecular Formula
C15H24O2
SMILES
CC1=CCC(CC1OC(=O)CC(C)C)C(=C)C
InChI
InChI=1S/C15H24O2/c1-10(2)8-15(16)17-14-9-13(11(3)4)7-6-12(14)5/h6,10,13-14H,3,7-9H2,1-2,4-5H3
InChIKey
GGESQBHSIRCDBW-UHFFFAOYSA-N
Compound name
(2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

236.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.18491 157.0
[M+Na]+ 259.16685 161.7
[M-H]- 235.17035 159.9
[M+NH4]+ 254.21145 175.0
[M+K]+ 275.14079 160.1
[M+H-H2O]+ 219.17489 151.3
[M+HCOO]- 281.17583 174.6
[M+CH3COO]- 295.19148 196.7
[M+Na-2H]- 257.15230 155.2
[M]+ 236.17708 156.6
[M]- 236.17818 156.6
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

patents stripe