CID 10131

Pinic acid

Structural Information

Molecular Formula
C9H14O4
SMILES
CC1(C(CC1C(=O)O)CC(=O)O)C
InChI
InChI=1S/C9H14O4/c1-9(2)5(4-7(10)11)3-6(9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
LEVONNIFUFSRKZ-UHFFFAOYSA-N
Compound name
3-(carboxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

703
Patents

186.0892 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 141.8
[M+Na]+ 209.078418 147.3
[M-H]- 185.081924 143.0
[M+NH4]+ 204.123023 155.7
[M+K]+ 225.052358 149.5
[M+H-H2O]+ 169.086460 133.4
[M+HCOO]- 231.087401 158.9
[M+CH3COO]- 245.103051 182.4
[M+Na-2H]- 207.063866 143.2
[M]+ 186.08865142 150.2
[M]- 186.08974858 150.2
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