CID 3710558

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

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCOC(=O)C1COC2=CC=CC=C2O1
InChI
InChI=1S/C13H16O4/c1-2-3-8-15-13(14)12-9-16-10-6-4-5-7-11(10)17-12/h4-7,12H,2-3,8-9H2,1H3
InChIKey
JDJZCBAJNHKBDS-UHFFFAOYSA-N
Compound name
butyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 151.7
[M+Na]+ 259.094078 157.8
[M-H]- 235.097584 156.8
[M+NH4]+ 254.138683 167.7
[M+K]+ 275.068018 158.5
[M+H-H2O]+ 219.102120 145.0
[M+HCOO]- 281.103061 170.1
[M+CH3COO]- 295.118711 190.4
[M+Na-2H]- 257.079526 158.9
[M]+ 236.10431142 154.9
[M]- 236.10540858 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe