CID 583124

Methyl 4-ethenylbenzoate

Structural Information

Molecular Formula
C10H10O2
SMILES
COC(=O)C1=CC=C(C=C1)C=C
InChI
InChI=1S/C10H10O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h3-7H,1H2,2H3
InChIKey
NUMHUJZXKZKUBN-UHFFFAOYSA-N
Compound name
methyl 4-ethenylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2743
Patents

162.06808 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.075356 131.7
[M+Na]+ 185.057298 140.1
[M-H]- 161.060804 135.7
[M+NH4]+ 180.101903 152.7
[M+K]+ 201.031238 138.3
[M+H-H2O]+ 145.065340 126.3
[M+HCOO]- 207.066281 155.9
[M+CH3COO]- 221.081931 177.9
[M+Na-2H]- 183.042746 137.6
[M]+ 162.06753142 133.2
[M]- 162.06862858 133.2
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