CID 220154

4-chloro-alpha-cyanocinnamic acid

Structural Information

Molecular Formula
C10H6ClNO2
SMILES
C1=CC(=CC=C1C=C(C#N)C(=O)O)Cl
InChI
InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)
InChIKey
MXCRRKYUQNHWLJ-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

99
Patents

207.00871 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.015986 145.2
[M+Na]+ 229.997928 155.8
[M-H]- 206.001434 147.5
[M+NH4]+ 225.042533 162.4
[M+K]+ 245.971868 150.4
[M+H-H2O]+ 190.005970 134.3
[M+HCOO]- 252.006911 159.4
[M+CH3COO]- 266.022561 193.4
[M+Na-2H]- 227.983376 148.3
[M]+ 207.00816142 141.0
[M]- 207.00925858 141.0
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