CID 524251

Iso-3-thujyl acetate

Structural Information

Molecular Formula
C12H20O2
SMILES
CC1C2CC2(CC1OC(=O)C)C(C)C
InChI
InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3
InChIKey
RYMWIDNPMDLHRP-UHFFFAOYSA-N
Compound name
(4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

196.14633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 145.7
[M+Na]+ 219.135548 155.1
[M-H]- 195.139054 151.1
[M+NH4]+ 214.180153 165.3
[M+K]+ 235.109488 153.0
[M+H-H2O]+ 179.143590 141.9
[M+HCOO]- 241.144531 164.9
[M+CH3COO]- 255.160181 190.3
[M+Na-2H]- 217.120996 147.7
[M]+ 196.14578142 150.3
[M]- 196.14687858 150.3
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