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

42
Patents

195.00871 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.01599 139.3
[M+Na]+ 217.99793 151.0
[M-H]- 194.00143 141.9
[M+NH4]+ 213.04253 157.3
[M+K]+ 233.97187 146.2
[M+H-H2O]+ 178.00597 128.7
[M+HCOO]- 240.00691 154.6
[M+CH3COO]- 254.02256 192.4
[M+Na-2H]- 215.98338 143.6
[M]+ 195.00816 136.4
[M]- 195.00926 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