CID 3039589

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

Structural Information

Molecular Formula
C14H16O4
SMILES
C1CCC2(C(C1)CC(=O)O)OC3=CC=CC=C3O2
InChI
InChI=1S/C14H16O4/c15-13(16)9-10-5-3-4-8-14(10)17-11-6-1-2-7-12(11)18-14/h1-2,6-7,10H,3-5,8-9H2,(H,15,16)
InChIKey
YHIWZWLMDOWBRY-UHFFFAOYSA-N
Compound name
2-spiro[1,3-benzodioxole-2,2'-cyclohexane]-1'-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 154.0
[M+Na]+ 271.094078 160.1
[M-H]- 247.097584 160.0
[M+NH4]+ 266.138683 172.7
[M+K]+ 287.068018 159.4
[M+H-H2O]+ 231.102120 148.6
[M+HCOO]- 293.103061 169.8
[M+CH3COO]- 307.118711 165.9
[M+Na-2H]- 269.079526 159.6
[M]+ 248.10431142 152.3
[M]- 248.10540858 152.3
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

No patent data available for this compound.