CID 291873

3-(2-chlorophenyl)-2-cyanopropionic acid

Structural Information

Molecular Formula
C10H8ClNO2
SMILES
C1=CC=C(C(=C1)CC(C#N)C(=O)O)Cl
InChI
InChI=1S/C10H8ClNO2/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14/h1-4,8H,5H2,(H,13,14)
InChIKey
KSLANAUEYUSFCF-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-2-cyanopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

209.02435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.031626 144.7
[M+Na]+ 232.013568 155.0
[M-H]- 208.017074 146.9
[M+NH4]+ 227.058173 161.9
[M+K]+ 247.987508 150.2
[M+H-H2O]+ 192.021610 133.8
[M+HCOO]- 254.022551 158.8
[M+CH3COO]- 268.038201 194.8
[M+Na-2H]- 229.999016 148.0
[M]+ 209.02380142 141.2
[M]- 209.02489858 141.2
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