CID 53699179

1354360-11-4

Structural Information

Molecular Formula
C8H12O2
SMILES
C1C[C@@H]2[C@H]1CC(C2)C(=O)O
InChI
InChI=1S/C8H12O2/c9-8(10)7-3-5-1-2-6(5)4-7/h5-7H,1-4H2,(H,9,10)/t5-,6+,7?
InChIKey
BSRWDKBOIQWNBC-MEKDEQNOSA-N
Compound name
(1S,5R)-bicyclo[3.2.0]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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 126.3
[M+Na]+ 163.07294 131.5
[M-H]- 139.07644 129.3
[M+NH4]+ 158.11754 143.4
[M+K]+ 179.04688 133.1
[M+H-H2O]+ 123.08098 117.4
[M+HCOO]- 185.08192 145.1
[M+CH3COO]- 199.09757 175.0
[M+Na-2H]- 161.05839 129.7
[M]+ 140.08317 132.2
[M]- 140.08427 132.2
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

patents stripe