CID 88728

4-amino-2-chlorobenzonitrile

Structural Information

Molecular Formula
C7H5ClN2
SMILES
C1=CC(=C(C=C1N)Cl)C#N
InChI
InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
InChIKey
ZFBKYGFPUCUYIF-UHFFFAOYSA-N
Compound name
4-amino-2-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1268
Patents

152.01413 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.02141 131.1
[M+Na]+ 175.00335 143.2
[M-H]- 151.00685 134.6
[M+NH4]+ 170.04795 150.9
[M+K]+ 190.97729 138.5
[M+H-H2O]+ 135.01139 120.5
[M+HCOO]- 197.01233 148.8
[M+CH3COO]- 211.02798 189.5
[M+Na-2H]- 172.98880 137.1
[M]+ 152.01358 126.2
[M]- 152.01468 126.2
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