CID 61402

Benzyl 2,3-dimethylbut-2-enoate

Structural Information

Molecular Formula
C13H16O2
SMILES
CC(=C(C)C(=O)OCC1=CC=CC=C1)C
InChI
InChI=1S/C13H16O2/c1-10(2)11(3)13(14)15-9-12-7-5-4-6-8-12/h4-8H,9H2,1-3H3
InChIKey
LHDWSNQMWAZQPX-UHFFFAOYSA-N
Compound name
benzyl 2,3-dimethylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

89
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 147.1
[M+Na]+ 227.104258 152.8
[M-H]- 203.107764 150.4
[M+NH4]+ 222.148863 166.0
[M+K]+ 243.078198 151.2
[M+H-H2O]+ 187.112300 141.0
[M+HCOO]- 249.113241 168.3
[M+CH3COO]- 263.128891 186.9
[M+Na-2H]- 225.089706 149.5
[M]+ 204.11449142 147.9
[M]- 204.11558858 147.9
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