CID 47002503

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(C)(C1=CC2=C(C=C1)OCCO2)C(=O)O
InChI
InChI=1S/C12H14O4/c1-12(2,11(13)14)8-3-4-9-10(7-8)16-6-5-15-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
CPIAGHCCEIMGAL-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

222.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.3
[M+Na]+ 245.07842 152.8
[M-H]- 221.08192 150.5
[M+NH4]+ 240.12302 162.2
[M+K]+ 261.05236 153.4
[M+H-H2O]+ 205.08646 140.9
[M+HCOO]- 267.08740 162.1
[M+CH3COO]- 281.10305 186.0
[M+Na-2H]- 243.06387 154.6
[M]+ 222.08865 147.1
[M]- 222.08975 147.1
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