CID 129978860

3-chloro-6-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H5ClF3N
SMILES
C1=CC2=CN=C(C=C2C=C1C(F)(F)F)Cl
InChI
InChI=1S/C10H5ClF3N/c11-9-4-7-3-8(10(12,13)14)2-1-6(7)5-15-9/h1-5H
InChIKey
QIWGNTCRYGZUPY-UHFFFAOYSA-N
Compound name
3-chloro-6-(trifluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.00626 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01354 141.5
[M+Na]+ 253.99548 153.4
[M-H]- 229.99898 141.2
[M+NH4]+ 249.04008 160.5
[M+K]+ 269.96942 147.4
[M+H-H2O]+ 214.00352 133.3
[M+HCOO]- 276.00446 155.0
[M+CH3COO]- 290.02011 188.4
[M+Na-2H]- 251.98093 149.4
[M]+ 231.00571 140.0
[M]- 231.00681 140.0
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.