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]+ 235.09648 149.3
[M+Na]+ 257.07842 155.9
[M-H]- 233.08192 155.5
[M+NH4]+ 252.12302 168.5
[M+K]+ 273.05236 155.4
[M+H-H2O]+ 217.08646 144.1
[M+HCOO]- 279.08740 165.4
[M+CH3COO]- 293.10305 161.6
[M+Na-2H]- 255.06387 155.4
[M]+ 234.08865 147.3
[M]- 234.08975 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