CID 64171

15037-75-9

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

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

InChI

InChI=1S/C14H20O3/c15-12(1-2-13(16)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,16,17)

InChIKey

JOMLUJFKSUOYTA-UHFFFAOYSA-N

Compound name

4-(1-adamantyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.14125 Da
Monoisotopic Mass: 2.0
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]+	237.14853	157.4
[M+Na]+	259.13047	158.1
[M-H]-	235.13397	150.8
[M+NH4]+	254.17507	180.8
[M+K]+	275.10441	155.2
[M+H-H2O]+	219.13851	152.0
[M+HCOO]-	281.13945	161.2
[M+CH3COO]-	295.15510	164.7
[M+Na-2H]-	257.11592	165.3
[M]+	236.14070	157.3
[M]-	236.14180	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe