CID 522673

Terpinyl isobutyrate

Structural Information

Molecular Formula
C14H24O2
SMILES
CC1=CCC(CC1)C(C)(C)OC(=O)C(C)C
InChI
InChI=1S/C14H24O2/c1-10(2)13(15)16-14(4,5)12-8-6-11(3)7-9-12/h6,10,12H,7-9H2,1-5H3
InChIKey
SMQUXKIIXFOJKI-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

216
Patents

224.17763 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.184906 153.9
[M+Na]+ 247.166848 158.4
[M-H]- 223.170354 156.8
[M+NH4]+ 242.211453 172.4
[M+K]+ 263.140788 157.7
[M+H-H2O]+ 207.174890 148.6
[M+HCOO]- 269.175831 171.1
[M+CH3COO]- 283.191481 192.8
[M+Na-2H]- 245.152296 155.3
[M]+ 224.17708142 153.7
[M]- 224.17817858 153.7
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