CID 334042

Ethyl 4-(cyanomethoxy)benzoate

Structural Information

Molecular Formula
C11H11NO3
SMILES
CCOC(=O)C1=CC=C(C=C1)OCC#N
InChI
InChI=1S/C11H11NO3/c1-2-14-11(13)9-3-5-10(6-4-9)15-8-7-12/h3-6H,2,8H2,1H3
InChIKey
OPECUFOYIBBNNV-UHFFFAOYSA-N
Compound name
ethyl 4-(cyanomethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

205.0739 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 143.5
[M+Na]+ 228.063118 153.1
[M-H]- 204.066624 146.8
[M+NH4]+ 223.107723 160.7
[M+K]+ 244.037058 151.0
[M+H-H2O]+ 188.071160 130.9
[M+HCOO]- 250.072101 163.8
[M+CH3COO]- 264.087751 196.9
[M+Na-2H]- 226.048566 148.5
[M]+ 205.07335142 142.0
[M]- 205.07444858 142.0
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