CID 17859895

1-chloro-4-fluoroisoquinoline

Structural Information

Molecular Formula
C9H5ClFN
SMILES
C1=CC=C2C(=C1)C(=CN=C2Cl)F
InChI
InChI=1S/C9H5ClFN/c10-9-7-4-2-1-3-6(7)8(11)5-12-9/h1-5H
InChIKey
BKYLDYWBJSOIMD-UHFFFAOYSA-N
Compound name
1-chloro-4-fluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

181.00946 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.016736 130.2
[M+Na]+ 203.998678 141.9
[M-H]- 180.002184 132.5
[M+NH4]+ 199.043283 151.2
[M+K]+ 219.972618 136.7
[M+H-H2O]+ 164.006720 123.7
[M+HCOO]- 226.007661 147.7
[M+CH3COO]- 240.023311 144.4
[M+Na-2H]- 201.984126 139.4
[M]+ 181.00891142 131.1
[M]- 181.01000858 131.1
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

patents stripe