CID 641313

Acrylic acid, 3-(o-chlorophenyl)-2-cyano-, ethyl ester

Structural Information

Molecular Formula
C12H10ClNO2
SMILES
CCOC(=O)/C(=C/C1=CC=CC=C1Cl)/C#N
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)10(8-14)7-9-5-3-4-6-11(9)13/h3-7H,2H2,1H3/b10-7+
InChIKey
AZFSDKAHBOTEAG-JXMROGBWSA-N
Compound name
ethyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

235.04001 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.047286 152.1
[M+Na]+ 258.029228 162.5
[M-H]- 234.032734 155.3
[M+NH4]+ 253.073833 169.0
[M+K]+ 274.003168 157.3
[M+H-H2O]+ 218.037270 140.5
[M+HCOO]- 280.038211 167.1
[M+CH3COO]- 294.053861 200.5
[M+Na-2H]- 256.014676 154.8
[M]+ 235.03946142 150.2
[M]- 235.04055858 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe