CID 20960

Terpinene 4-acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1=CCC(CC1)(C(C)C)OC(=O)C
InChI
InChI=1S/C12H20O2/c1-9(2)12(14-11(4)13)7-5-10(3)6-8-12/h5,9H,6-8H2,1-4H3
InChIKey
BFCBRSFYYLSTAA-UHFFFAOYSA-N
Compound name
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

38
Patents

196.14633 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 145.1
[M+Na]+ 219.135548 150.9
[M-H]- 195.139054 148.4
[M+NH4]+ 214.180153 166.6
[M+K]+ 235.109488 150.5
[M+H-H2O]+ 179.143590 140.4
[M+HCOO]- 241.144531 164.5
[M+CH3COO]- 255.160181 186.0
[M+Na-2H]- 217.120996 147.9
[M]+ 196.14578142 144.8
[M]- 196.14687858 144.8
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