CID 13235

1-adamantanecarboxylic acid

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)O

InChI

InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13)

InChIKey

JIMXXGFJRDUSRO-UHFFFAOYSA-N

Compound name

adamantane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 63
References: 15214
Patents: 180.11504 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.122316	141.7
[M+Na]+	203.104258	144.1
[M-H]-	179.107764	136.0
[M+NH4]+	198.148863	167.7
[M+K]+	219.078198	141.2
[M+H-H2O]+	163.112300	136.6
[M+HCOO]-	225.113241	147.5
[M+CH3COO]-	239.128891	150.7
[M+Na-2H]-	201.089706	152.2
[M]+	180.11449142	140.6
[M]-	180.11558858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe