CID 6366003

4-(3-oxobutyl)phenyl 2-methylcrotonate

Structural Information

Molecular Formula
C15H18O3
SMILES
C/C=C(\C)/C(=O)OC1=CC=C(C=C1)CCC(=O)C
InChI
InChI=1S/C15H18O3/c1-4-11(2)15(17)18-14-9-7-13(8-10-14)6-5-12(3)16/h4,7-10H,5-6H2,1-3H3/b11-4+
InChIKey
PZTWELMXXHYEFC-NYYWCZLTSA-N
Compound name
[4-(3-oxobutyl)phenyl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 157.0
[M+Na]+ 269.11482 163.0
[M-H]- 245.11832 160.2
[M+NH4]+ 264.15942 174.3
[M+K]+ 285.08876 160.9
[M+H-H2O]+ 229.12286 150.6
[M+HCOO]- 291.12380 177.9
[M+CH3COO]- 305.13945 195.2
[M+Na-2H]- 267.10027 157.7
[M]+ 246.12505 159.7
[M]- 246.12615 159.7
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.