CID 81880683

1-chloro-6,7,8-trifluoroisoquinoline

Structural Information

Molecular Formula
C9H3ClF3N
SMILES
C1=CN=C(C2=C(C(=C(C=C21)F)F)F)Cl
InChI
InChI=1S/C9H3ClF3N/c10-9-6-4(1-2-14-9)3-5(11)7(12)8(6)13/h1-3H
InChIKey
RUODQOZRUFXOFR-UHFFFAOYSA-N
Compound name
1-chloro-6,7,8-trifluoroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.99062 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.99790 135.0
[M+Na]+ 239.97984 148.7
[M-H]- 215.98334 135.3
[M+NH4]+ 235.02444 155.0
[M+K]+ 255.95378 142.6
[M+H-H2O]+ 199.98788 127.0
[M+HCOO]- 261.98882 150.4
[M+CH3COO]- 276.00447 148.8
[M+Na-2H]- 237.96529 141.5
[M]+ 216.99007 134.6
[M]- 216.99117 134.6
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.