CID 64887

55417-58-8

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
CCOC(=O)C(C#N)C(C)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H14ClNO2/c1-3-17-13(16)12(8-15)9(2)10-4-6-11(14)7-5-10/h4-7,9,12H,3H2,1-2H3
InChIKey
WHQHRKUOVFPKHH-UHFFFAOYSA-N
Compound name
ethyl 3-(4-chlorophenyl)-2-cyanobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0713 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 156.3
[M+Na]+ 274.06052 165.7
[M-H]- 250.06402 159.4
[M+NH4]+ 269.10512 172.6
[M+K]+ 290.03446 161.4
[M+H-H2O]+ 234.06856 144.7
[M+HCOO]- 296.06950 170.0
[M+CH3COO]- 310.08515 205.4
[M+Na-2H]- 272.04597 157.6
[M]+ 251.07075 154.9
[M]- 251.07185 154.9
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

No patent data available for this compound.