CID 20320772

1314960-17-2

Structural Information

Molecular Formula
C8H12O2
SMILES
C1CC2(C1)CCC2C(=O)O
InChI
InChI=1S/C8H12O2/c9-7(10)6-2-5-8(6)3-1-4-8/h6H,1-5H2,(H,9,10)
InChIKey
BUHUUMJSTDLONB-UHFFFAOYSA-N
Compound name
spiro[3.3]heptane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

140.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 123.2
[M+Na]+ 163.07294 127.2
[M-H]- 139.07644 127.5
[M+NH4]+ 158.11754 132.7
[M+K]+ 179.04688 131.7
[M+H-H2O]+ 123.08098 110.9
[M+HCOO]- 185.08192 140.2
[M+CH3COO]- 199.09757 184.3
[M+Na-2H]- 161.05839 128.6
[M]+ 140.08317 136.8
[M]- 140.08427 136.8
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