CID 16766586

7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC1=CC2=C(C=C1C(=O)O)OCCO2
InChI
InChI=1S/C10H10O4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKey
VZONDJNDHJLBMY-UHFFFAOYSA-N
Compound name
7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

194.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 137.5
[M+Na]+ 217.047118 145.4
[M-H]- 193.050624 142.2
[M+NH4]+ 212.091723 154.8
[M+K]+ 233.021058 145.9
[M+H-H2O]+ 177.055160 131.9
[M+HCOO]- 239.056101 155.4
[M+CH3COO]- 253.071751 180.8
[M+Na-2H]- 215.032566 145.3
[M]+ 194.05735142 138.4
[M]- 194.05844858 138.4
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