CID 668171

6935-44-0

Structural Information

Molecular Formula
C12H11NO3
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)O)/C#N
InChI
InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3/b10-7+
InChIKey
HRBVVSOFSLPAOY-JXMROGBWSA-N
Compound name
ethyl (E)-2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

43
Patents

217.0739 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 150.6
[M+Na]+ 240.063118 159.5
[M-H]- 216.066624 152.6
[M+NH4]+ 235.107723 166.6
[M+K]+ 256.037058 156.3
[M+H-H2O]+ 200.071160 138.2
[M+HCOO]- 262.072101 168.4
[M+CH3COO]- 276.087751 196.7
[M+Na-2H]- 238.048566 153.1
[M]+ 217.07335142 146.3
[M]- 217.07444858 146.3
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