CID 575761

Methyl 2-benzylprop-2-enoate

Structural Information

Molecular Formula
C11H12O2
SMILES
COC(=O)C(=C)CC1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-9(11(12)13-2)8-10-6-4-3-5-7-10/h3-7H,1,8H2,2H3
InChIKey
DQQJYBYIABSMFM-UHFFFAOYSA-N
Compound name
methyl 2-benzylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9382
Patents

176.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 137.5
[M+Na]+ 199.072938 144.2
[M-H]- 175.076444 141.0
[M+NH4]+ 194.117543 157.5
[M+K]+ 215.046878 142.7
[M+H-H2O]+ 159.080980 131.7
[M+HCOO]- 221.081921 160.4
[M+CH3COO]- 235.097571 180.7
[M+Na-2H]- 197.058386 142.3
[M]+ 176.08317142 138.3
[M]- 176.08426858 138.3
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