CID 274130

Alpha-chloro-3,5,7-trimethyl-1-adamantaneacetic acid

Structural Information

Molecular Formula
C15H23ClO2
SMILES
CC12CC3(CC(C1)(CC(C2)(C3)C(C(=O)O)Cl)C)C
InChI
InChI=1S/C15H23ClO2/c1-12-4-13(2)6-14(3,5-12)9-15(7-12,8-13)10(16)11(17)18/h10H,4-9H2,1-3H3,(H,17,18)
InChIKey
AIPDCMZNOXKOBM-UHFFFAOYSA-N
Compound name
2-chloro-2-(3,5,7-trimethyl-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

270.13867 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14595 168.6
[M+Na]+ 293.12789 173.6
[M-H]- 269.13139 163.1
[M+NH4]+ 288.17249 197.5
[M+K]+ 309.10183 168.3
[M+H-H2O]+ 253.13593 163.8
[M+HCOO]- 315.13687 167.6
[M+CH3COO]- 329.15252 176.4
[M+Na-2H]- 291.11334 177.7
[M]+ 270.13812 171.3
[M]- 270.13922 171.3
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