CID 308483

3-cyanobenzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2200
Patents

164.99814 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.00542 132.2
[M+Na]+ 187.98736 144.0
[M-H]- 163.99086 135.9
[M+NH4]+ 183.03196 151.7
[M+K]+ 203.96130 139.4
[M+H-H2O]+ 147.99540 121.4
[M+HCOO]- 209.99634 148.9
[M+CH3COO]- 224.01199 189.2
[M+Na-2H]- 185.97281 138.1
[M]+ 164.99759 129.0
[M]- 164.99869 129.0
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

No patent data available for this compound.