CID 163620

Carbonic acid, ethyl 2,3,6-trimethylcyclohexyl ester

Structural Information

Molecular Formula
C12H22O3
SMILES
CCOC(=O)OC1C(CCC(C1C)C)C
InChI
InChI=1S/C12H22O3/c1-5-14-12(13)15-11-9(3)7-6-8(2)10(11)4/h8-11H,5-7H2,1-4H3
InChIKey
LMEAWIUATHINAJ-UHFFFAOYSA-N
Compound name
ethyl (2,3,6-trimethylcyclohexyl) carbonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

75
Patents

214.15689 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.164166 149.5
[M+Na]+ 237.146108 155.5
[M-H]- 213.149614 152.7
[M+NH4]+ 232.190713 168.8
[M+K]+ 253.120048 155.1
[M+H-H2O]+ 197.154150 144.1
[M+HCOO]- 259.155091 168.6
[M+CH3COO]- 273.170741 189.7
[M+Na-2H]- 235.131556 150.0
[M]+ 214.15634142 150.3
[M]- 214.15743858 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

No literature data available for this compound.

Patent stripe

patents stripe