CID 10401264

Adamantan-1-yl-dichloro-acetic acid methyl ester

Structural Information

Molecular Formula
C13H18Cl2O2
SMILES
COC(=O)C(C12CC3CC(C1)CC(C3)C2)(Cl)Cl
InChI
InChI=1S/C13H18Cl2O2/c1-17-11(16)13(14,15)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
InChIKey
ZEZXZGHHYYOONC-UHFFFAOYSA-N
Compound name
methyl 2-(1-adamantyl)-2,2-dichloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

276.0684 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07568 166.6
[M+Na]+ 299.05762 170.4
[M-H]- 275.06112 161.6
[M+NH4]+ 294.10222 190.9
[M+K]+ 315.03156 165.8
[M+H-H2O]+ 259.06566 163.6
[M+HCOO]- 321.06660 163.0
[M+CH3COO]- 335.08225 174.4
[M+Na-2H]- 297.04307 175.8
[M]+ 276.06785 170.5
[M]- 276.06895 170.5
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