CID 36971

3-chloroadamantane-1-carboxylic acid

Structural Information

Molecular Formula
C11H15ClO2
SMILES
C1C2CC3(CC1CC(C2)(C3)Cl)C(=O)O
InChI
InChI=1S/C11H15ClO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
InChIKey
GMOBHRQSNDDZAD-UHFFFAOYSA-N
Compound name
3-chloroadamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

100
Patents

214.07605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.083326 149.5
[M+Na]+ 237.065268 154.1
[M-H]- 213.068774 144.2
[M+NH4]+ 232.109873 177.1
[M+K]+ 253.039208 149.4
[M+H-H2O]+ 197.073310 145.4
[M+HCOO]- 259.074251 151.1
[M+CH3COO]- 273.089901 158.6
[M+Na-2H]- 235.050716 160.3
[M]+ 214.07550142 150.8
[M]- 214.07659858 150.8
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