CID 523100

3-chloro-2-fluorobenzonitrile

Structural Information

Molecular Formula
C7H3ClFN
SMILES
C1=CC(=C(C(=C1)Cl)F)C#N
InChI
InChI=1S/C7H3ClFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
InChIKey
CHKLNKWJIDQKFV-UHFFFAOYSA-N
Compound name
3-chloro-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

252
Patents

154.9938 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.001076 124.6
[M+Na]+ 177.983018 137.5
[M-H]- 153.986524 127.3
[M+NH4]+ 173.027623 144.8
[M+K]+ 193.956958 132.7
[M+H-H2O]+ 137.991060 113.4
[M+HCOO]- 199.992001 141.2
[M+CH3COO]- 214.007651 188.2
[M+Na-2H]- 175.968466 131.3
[M]+ 154.99325142 120.3
[M]- 154.99434858 120.3
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