CID 2802826

(3-chloro-adamantan-1-yl)-acetic acid

Structural Information

Molecular Formula
C12H17ClO2
SMILES
C1C2CC3(CC1CC(C2)(C3)Cl)CC(=O)O
InChI
InChI=1S/C12H17ClO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)
InChIKey
JLHRDMZSPPRYGL-UHFFFAOYSA-N
Compound name
2-(3-chloro-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

228.0917 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.098976 154.1
[M+Na]+ 251.080918 158.2
[M-H]- 227.084424 148.5
[M+NH4]+ 246.125523 181.1
[M+K]+ 267.054858 153.3
[M+H-H2O]+ 211.088960 149.8
[M+HCOO]- 273.089901 155.3
[M+CH3COO]- 287.105551 162.7
[M+Na-2H]- 249.066366 164.3
[M]+ 228.09115142 155.7
[M]- 228.09224858 155.7
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