CID 26403

2-cyano-2-phenylacetic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
C1=CC=C(C=C1)C(C#N)C(=O)O
InChI
InChI=1S/C9H7NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8H,(H,11,12)
InChIKey
DKFPBXQCCCIWLC-UHFFFAOYSA-N
Compound name
2-cyano-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1408
Patents

161.04768 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 136.4
[M+Na]+ 184.03690 145.4
[M-H]- 160.04040 138.5
[M+NH4]+ 179.08150 154.1
[M+K]+ 200.01084 142.7
[M+H-H2O]+ 144.04494 124.4
[M+HCOO]- 206.04588 154.7
[M+CH3COO]- 220.06153 187.7
[M+Na-2H]- 182.02235 141.1
[M]+ 161.04713 130.3
[M]- 161.04823 130.3
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