CID 55298801

Bicyclo[3.1.1]heptane-3-carboxylic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C2CC1CC(C2)C(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)7-3-5-1-6(2-5)4-7/h5-7H,1-4H2,(H,9,10)
InChIKey
MFCVWXVRJLRDDT-UHFFFAOYSA-N
Compound name
bicyclo[3.1.1]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 135.1
[M+Na]+ 163.072938 139.2
[M-H]- 139.076444 132.9
[M+NH4]+ 158.117543 153.6
[M+K]+ 179.046878 141.0
[M+H-H2O]+ 123.080980 127.0
[M+HCOO]- 185.081921 147.2
[M+CH3COO]- 199.097571 179.8
[M+Na-2H]- 161.058386 143.9
[M]+ 140.08317142 144.1
[M]- 140.08426858 144.1
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

patents stripe