CID 13015

3-chlorobenzonitrile

Structural Information

Molecular Formula
C7H4ClN
SMILES
C1=CC(=CC(=C1)Cl)C#N
InChI
InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
WBUOVKBZJOIOAE-UHFFFAOYSA-N
Compound name
3-chlorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

3871
Patents

137.00322 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.01050 124.8
[M+Na]+ 159.99244 137.1
[M-H]- 135.99594 128.5
[M+NH4]+ 155.03704 145.5
[M+K]+ 175.96638 132.4
[M+H-H2O]+ 120.00048 114.3
[M+HCOO]- 182.00142 142.3
[M+CH3COO]- 196.01707 184.8
[M+Na-2H]- 157.97789 132.5
[M]+ 137.00267 121.2
[M]- 137.00377 121.2
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