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

14
Patents

209.02435 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.03163 144.7
[M+Na]+ 232.01357 155.0
[M-H]- 208.01707 146.9
[M+NH4]+ 227.05817 161.9
[M+K]+ 247.98751 150.2
[M+H-H2O]+ 192.02161 133.8
[M+HCOO]- 254.02255 158.8
[M+CH3COO]- 268.03820 194.8
[M+Na-2H]- 229.99902 148.0
[M]+ 209.02380 141.2
[M]- 209.02490 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