CID 103351556

3-chloro-5,7-difluoroisoquinoline

Structural Information

Molecular Formula
C9H4ClF2N
SMILES
C1=C(C=C(C2=CC(=NC=C21)Cl)F)F
InChI
InChI=1S/C9H4ClF2N/c10-9-3-7-5(4-13-9)1-6(11)2-8(7)12/h1-4H
InChIKey
KNHVKZZJYJZFHR-UHFFFAOYSA-N
Compound name
3-chloro-5,7-difluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.00003 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00731 132.6
[M+Na]+ 221.98925 145.2
[M-H]- 197.99275 133.8
[M+NH4]+ 217.03385 153.1
[M+K]+ 237.96319 139.6
[M+H-H2O]+ 181.99729 125.3
[M+HCOO]- 243.99823 149.0
[M+CH3COO]- 258.01388 146.6
[M+Na-2H]- 219.97470 140.4
[M]+ 198.99948 132.8
[M]- 199.00058 132.8
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

No patent data available for this compound.