CID 85796791

1-chloro-3-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H5ClF3N
SMILES
C1=CC=C2C(=C1)C=C(N=C2Cl)C(F)(F)F
InChI
InChI=1S/C10H5ClF3N/c11-9-7-4-2-1-3-6(7)5-8(15-9)10(12,13)14/h1-5H
InChIKey
GDVFLFZBBQPGHZ-UHFFFAOYSA-N
Compound name
1-chloro-3-(trifluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

231.00626 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01354 144.4
[M+Na]+ 253.99548 156.9
[M+NH4]+ 249.04008 151.7
[M+K]+ 269.96942 149.9
[M-H]- 229.99898 142.7
[M+Na-2H]- 251.98093 150.6
[M]+ 231.00571 145.9
[M]- 231.00681 145.9
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