CID 240836

Spiro[3.3]heptane-2,6-dicarboxylic acid

Structural Information

Molecular Formula
C9H12O4
SMILES
C1C(CC12CC(C2)C(=O)O)C(=O)O
InChI
InChI=1S/C9H12O4/c10-7(11)5-1-9(2-5)3-6(4-9)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKey
JQZAKMJZYGPUFD-UHFFFAOYSA-N
Compound name
spiro[3.3]heptane-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

196
Patents

184.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 136.1
[M+Na]+ 207.06278 139.1
[M-H]- 183.06628 138.9
[M+NH4]+ 202.10738 142.9
[M+K]+ 223.03672 143.7
[M+H-H2O]+ 167.07082 123.1
[M+HCOO]- 229.07176 150.5
[M+CH3COO]- 243.08741 189.4
[M+Na-2H]- 205.04823 138.2
[M]+ 184.07301 149.7
[M]- 184.07411 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe