CID 546164

Trimedlure

Structural Information

Molecular Formula
C12H21ClO2
SMILES
CC1CC(CCC1C(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKey
APMORJJNVZMVQK-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-2-methylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

3236
Patents

232.123 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13028 152.3
[M+Na]+ 255.11222 163.0
[M+NH4]+ 250.15682 160.4
[M+K]+ 271.08616 157.3
[M-H]- 231.11572 153.1
[M+Na-2H]- 253.09767 155.9
[M]+ 232.12245 154.2
[M]- 232.12355 154.2
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