CID 12691577

22518-21-4

Structural Information

Molecular Formula
C9H6ClNO
SMILES
C1=CC=C(C=C1)C(=O)C(C#N)Cl
InChI
InChI=1S/C9H6ClNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H
InChIKey
KQBUUAMEELZUED-UHFFFAOYSA-N
Compound name
2-chloro-3-oxo-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

179.0138 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.021076 137.8
[M+Na]+ 202.003018 148.2
[M-H]- 178.006524 141.1
[M+NH4]+ 197.047623 156.4
[M+K]+ 217.976958 143.6
[M+H-H2O]+ 162.011060 126.6
[M+HCOO]- 224.012001 153.3
[M+CH3COO]- 238.027651 191.7
[M+Na-2H]- 199.988466 142.7
[M]+ 179.01325142 134.1
[M]- 179.01434858 134.1
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