CID 55303447

4-methylbicyclo[2.1.1]hexane-1-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CC12CCC(C1)(C2)C(=O)O
InChI
InChI=1S/C8H12O2/c1-7-2-3-8(4-7,5-7)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKey
PZLUGBKGKCVUOM-UHFFFAOYSA-N
Compound name
4-methylbicyclo[2.1.1]hexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 140.5
[M+Na]+ 163.072938 147.2
[M-H]- 139.076444 141.0
[M+NH4]+ 158.117543 165.6
[M+K]+ 179.046878 147.5
[M+H-H2O]+ 123.080980 135.3
[M+HCOO]- 185.081921 157.0
[M+CH3COO]- 199.097571 176.4
[M+Na-2H]- 161.058386 147.9
[M]+ 140.08317142 152.2
[M]- 140.08426858 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.