CID 10997192

Cubane-1-carboxylic acid

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

C12C3C4C1C5C2C3C45C(=O)O

InChI

InChI=1S/C9H8O2/c10-8(11)9-5-2-1-3(5)7(9)4(1)6(2)9/h1-7H,(H,10,11)

InChIKey

NVBIDTXRBMYRGD-UHFFFAOYSA-N

Compound name

cubane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 122
Patents: 148.05243 Da
Monoisotopic Mass: 0.3
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]+	149.059706	201.1
[M+Na]+	171.041648	201.6
[M-H]-	147.045154	204.7
[M+NH4]+	166.086253	197.0
[M+K]+	187.015588	206.1
[M+H-H2O]+	131.049690	189.1
[M+HCOO]-	193.050631	202.8
[M+CH3COO]-	207.066281	258.3
[M+Na-2H]-	169.027096	196.0
[M]+	148.05188142	220.5
[M]-	148.05297858	220.5

Literature stripe

literature stripe

Patent stripe

patents stripe