CID 119681

2-cyanobenzoyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

415
Patents

164.99814 Da
Monoisotopic Mass

2.1
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

literature stripe

Patent stripe

patents stripe