CID 19818513

2-chloro-4-formylbenzonitrile

Structural Information

Molecular Formula
C8H4ClNO
SMILES
C1=CC(=C(C=C1C=O)Cl)C#N
InChI
InChI=1S/C8H4ClNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
InChIKey
GZELPDCDUYPUTD-UHFFFAOYSA-N
Compound name
2-chloro-4-formylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

164.99814 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.005416 130.7
[M+Na]+ 187.987358 143.5
[M-H]- 163.990864 134.7
[M+NH4]+ 183.031963 150.5
[M+K]+ 203.961298 138.7
[M+H-H2O]+ 147.995400 120.1
[M+HCOO]- 209.996341 148.3
[M+CH3COO]- 224.011991 189.5
[M+Na-2H]- 185.972806 137.2
[M]+ 164.99759142 128.4
[M]- 164.99868858 128.4
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