CID 58111797

58078-54-9

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1=CC(=C(C(=C1)C)/C=C/C(=O)OC)C
InChI
InChI=1S/C13H16O2/c1-9-7-10(2)12(11(3)8-9)5-6-13(14)15-4/h5-8H,1-4H3/b6-5+
InChIKey
KJYFTZVBVMXPFV-AATRIKPKSA-N
Compound name
methyl (E)-3-(2,4,6-trimethylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

204.11504 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 143.8
[M+Na]+ 227.10426 152.9
[M-H]- 203.10776 148.1
[M+NH4]+ 222.14886 163.9
[M+K]+ 243.07820 150.5
[M+H-H2O]+ 187.11230 138.4
[M+HCOO]- 249.11324 167.1
[M+CH3COO]- 263.12889 188.7
[M+Na-2H]- 225.08971 146.8
[M]+ 204.11449 147.2
[M]- 204.11559 147.2
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