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

36
Patents

140.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 123.2
[M+Na]+ 163.072938 127.2
[M-H]- 139.076444 127.5
[M+NH4]+ 158.117543 132.7
[M+K]+ 179.046878 131.7
[M+H-H2O]+ 123.080980 110.9
[M+HCOO]- 185.081921 140.2
[M+CH3COO]- 199.097571 184.3
[M+Na-2H]- 161.058386 128.6
[M]+ 140.08317142 136.8
[M]- 140.08426858 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