CID 16205509

1,3-benzodioxol-5-ylmethyl 2-methylcrotonate

Structural Information

Molecular Formula
C13H14O4
SMILES
C/C=C(\C)/C(=O)OCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C13H14O4/c1-3-9(2)13(14)15-7-10-4-5-11-12(6-10)17-8-16-11/h3-6H,7-8H2,1-2H3/b9-3+
InChIKey
RZTAHPNFDCBEER-YCRREMRBSA-N
Compound name
1,3-benzodioxol-5-ylmethyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 152.1
[M+Na]+ 257.078418 159.2
[M-H]- 233.081924 157.7
[M+NH4]+ 252.123023 170.1
[M+K]+ 273.052358 159.6
[M+H-H2O]+ 217.086460 146.8
[M+HCOO]- 279.087401 171.9
[M+CH3COO]- 293.103051 189.4
[M+Na-2H]- 255.063866 156.6
[M]+ 234.08865142 156.1
[M]- 234.08974858 156.1
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

No patent data available for this compound.