CID 101140

Einecs 272-444-5

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(CCC1=CC2=C(C=C1)OCO2)OC(=O)C
InChI
InChI=1S/C13H16O4/c1-9(17-10(2)14)3-4-11-5-6-12-13(7-11)16-8-15-12/h5-7,9H,3-4,8H2,1-2H3
InChIKey
WPDTWMWIRBCOSB-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yl)butan-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

28
Patents

236.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 153.2
[M+Na]+ 259.09408 160.0
[M-H]- 235.09758 158.7
[M+NH4]+ 254.13868 171.1
[M+K]+ 275.06802 161.0
[M+H-H2O]+ 219.10212 147.8
[M+HCOO]- 281.10306 172.8
[M+CH3COO]- 295.11871 190.8
[M+Na-2H]- 257.07953 157.7
[M]+ 236.10431 158.0
[M]- 236.10541 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