CID 3039591

Spiro(cyclohexane-1,2'-benzodioxole)-2-carboxylic acid

Structural Information

Molecular Formula
C13H14O4
SMILES
C1CCC2(C(C1)C(=O)O)OC3=CC=CC=C3O2
InChI
InChI=1S/C13H14O4/c14-12(15)9-5-3-4-8-13(9)16-10-6-1-2-7-11(10)17-13/h1-2,6-7,9H,3-5,8H2,(H,14,15)
InChIKey
LKNKIVWCSFCHCI-UHFFFAOYSA-N
Compound name
spiro[1,3-benzodioxole-2,2'-cyclohexane]-1'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

234.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 149.3
[M+Na]+ 257.078418 155.9
[M-H]- 233.081924 155.5
[M+NH4]+ 252.123023 168.5
[M+K]+ 273.052358 155.4
[M+H-H2O]+ 217.086460 144.1
[M+HCOO]- 279.087401 165.4
[M+CH3COO]- 293.103051 161.6
[M+Na-2H]- 255.063866 155.4
[M]+ 234.08865142 147.3
[M]- 234.08974858 147.3
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