CID 32734

24902-02-1

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCCOC(=O)C1COC2=CC=CC=C2O1

InChI

InChI=1S/C12H14O4/c1-2-7-14-12(13)11-8-15-9-5-3-4-6-10(9)16-11/h3-6,11H,2,7-8H2,1H3

InChIKey

GIWVWMBTCWHKMO-UHFFFAOYSA-N

Compound name

propyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 222.0892 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.09648	146.8
[M+Na]+	245.07842	153.4
[M-H]-	221.08192	152.2
[M+NH4]+	240.12302	163.4
[M+K]+	261.05236	154.4
[M+H-H2O]+	205.08646	140.4
[M+HCOO]-	267.08740	165.7
[M+CH3COO]-	281.10305	187.4
[M+Na-2H]-	243.06387	154.6
[M]+	222.08865	149.7
[M]-	222.08975	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe