CID 16205510

84604-43-3

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(C)C(=O)OCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H16O4/c1-3-9(2)13(14)15-7-10-4-5-11-12(6-10)17-8-16-11/h4-6,9H,3,7-8H2,1-2H3
InChIKey
BDQVWTJEMUNXSJ-UHFFFAOYSA-N
Compound name
1,3-benzodioxol-5-ylmethyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 153.2
[M+Na]+ 259.094078 160.0
[M-H]- 235.097584 158.7
[M+NH4]+ 254.138683 171.1
[M+K]+ 275.068018 161.0
[M+H-H2O]+ 219.102120 147.8
[M+HCOO]- 281.103061 172.8
[M+CH3COO]- 295.118711 190.8
[M+Na-2H]- 257.079526 157.7
[M]+ 236.10431142 158.0
[M]- 236.10540858 158.0
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