CID 10446301

Dichloro-(3-hydroxy-adamantan-1-yl)-acetic acid

Structural Information

Molecular Formula
C12H16Cl2O3
SMILES
C1C2CC3(CC1CC(C2)(C3)O)C(C(=O)O)(Cl)Cl
InChI
InChI=1S/C12H16Cl2O3/c13-12(14,9(15)16)10-2-7-1-8(3-10)5-11(17,4-7)6-10/h7-8,17H,1-6H2,(H,15,16)
InChIKey
FQLHLNFOIJFGGD-UHFFFAOYSA-N
Compound name
2,2-dichloro-2-(3-hydroxy-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

278.04764 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.05492 165.0
[M+Na]+ 301.03686 169.7
[M-H]- 277.04036 157.9
[M+NH4]+ 296.08146 189.8
[M+K]+ 317.01080 164.3
[M+H-H2O]+ 261.04490 163.3
[M+HCOO]- 323.04584 159.1
[M+CH3COO]- 337.06149 172.4
[M+Na-2H]- 299.02231 175.6
[M]+ 278.04709 167.5
[M]- 278.04819 167.5
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