CID 736021

Methyl 4-(cyanoacetyl)benzoate

Structural Information

Molecular Formula
C11H9NO3
SMILES
COC(=O)C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
InChIKey
CTZGTFNYYYZXTE-UHFFFAOYSA-N
Compound name
methyl 4-(2-cyanoacetyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
Patents

203.05824 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.06552 144.6
[M+Na]+ 226.04746 154.1
[M-H]- 202.05096 147.9
[M+NH4]+ 221.09206 161.6
[M+K]+ 242.02140 151.9
[M+H-H2O]+ 186.05550 132.1
[M+HCOO]- 248.05644 164.0
[M+CH3COO]- 262.07209 196.9
[M+Na-2H]- 224.03291 148.2
[M]+ 203.05769 141.7
[M]- 203.05879 141.7
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