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]+ 141.09100 140.5
[M+Na]+ 163.07294 147.2
[M-H]- 139.07644 141.0
[M+NH4]+ 158.11754 165.6
[M+K]+ 179.04688 147.5
[M+H-H2O]+ 123.08098 135.3
[M+HCOO]- 185.08192 157.0
[M+CH3COO]- 199.09757 176.4
[M+Na-2H]- 161.05839 147.9
[M]+ 140.08317 152.2
[M]- 140.08427 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.