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]+ 141.09100 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
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