CID 68147289

2-(2-chloro-6-cyanophenyl)acetic acid

Structural Information

Molecular Formula
C9H6ClNO2
SMILES
C1=CC(=C(C(=C1)Cl)CC(=O)O)C#N
InChI
InChI=1S/C9H6ClNO2/c10-8-3-1-2-6(5-11)7(8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKey
SKPHIYPSRLDDPU-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-cyanophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

195.00871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.015986 139.3
[M+Na]+ 217.997928 151.0
[M-H]- 194.001434 141.9
[M+NH4]+ 213.042533 157.3
[M+K]+ 233.971868 146.2
[M+H-H2O]+ 178.005970 128.7
[M+HCOO]- 240.006911 154.6
[M+CH3COO]- 254.022561 192.4
[M+Na-2H]- 215.983376 143.6
[M]+ 195.00816142 136.4
[M]- 195.00925858 136.4
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