CID 124286301

3-(difluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula

C₇H₈F₂O₂

SMILES

C1C2(CC1(C2)C(=O)O)C(F)F

InChI

InChI=1S/C7H8F2O2/c8-4(9)6-1-7(2-6,3-6)5(10)11/h4H,1-3H2,(H,10,11)

InChIKey

HKQXPYGSYCIQDS-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 162.04924 Da
Monoisotopic Mass: 1.2
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]+	163.056516	157.2
[M+Na]+	185.038458	161.0
[M-H]-	161.041964	157.7
[M+NH4]+	180.083063	163.0
[M+K]+	201.012398	166.3
[M+H-H2O]+	145.046500	143.7
[M+HCOO]-	207.047441	166.7
[M+CH3COO]-	221.063091	205.1
[M+Na-2H]-	183.023906	161.0
[M]+	162.04869142	178.9
[M]-	162.04978858	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe