CID 76223221

Schembl22660589

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CC2CC(C1)C2C(=O)O

InChI

InChI=1S/C8H12O2/c9-8(10)7-5-2-1-3-6(7)4-5/h5-7H,1-4H2,(H,9,10)

InChIKey

NTQHYXIMLMTETO-UHFFFAOYSA-N

Compound name

bicyclo[3.1.1]heptane-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 140.08372 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]+	141.09100	135.1
[M+Na]+	163.07294	139.2
[M-H]-	139.07644	132.9
[M+NH4]+	158.11754	153.6
[M+K]+	179.04688	141.0
[M+H-H2O]+	123.08098	127.0
[M+HCOO]-	185.08192	147.2
[M+CH3COO]-	199.09757	179.8
[M+Na-2H]-	161.05839	143.9
[M]+	140.08317	144.1
[M]-	140.08427	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe