CID 816875

57337-53-8

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC12C3C4C1C5C2C3C45C(=O)O

InChI

InChI=1S/C10H10O2/c1-9-2-5-3(9)7-4(9)6(2)10(5,7)8(11)12/h2-7H,1H3,(H,11,12)

InChIKey

HJLFFJDTNNBBTC-UHFFFAOYSA-N

Compound name

4-methylcubane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 162.06808 Da
Monoisotopic Mass: 0.6
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]+	163.07536	207.3
[M+Na]+	185.05730	207.9
[M-H]-	161.06080	211.1
[M+NH4]+	180.10190	203.6
[M+K]+	201.03124	211.8
[M+H-H2O]+	145.06534	196.1
[M+HCOO]-	207.06628	208.7
[M+CH3COO]-	221.08193	259.0
[M+Na-2H]-	183.04275	201.9
[M]+	162.06753	226.8
[M]-	162.06863	226.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe