CID 165441753

7-chloro-3-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H5ClF3N
SMILES
C1=CC(=CC2=CN=C(C=C21)C(F)(F)F)Cl
InChI
InChI=1S/C10H5ClF3N/c11-8-2-1-6-4-9(10(12,13)14)15-5-7(6)3-8/h1-5H
InChIKey
GWQGCBXWFBRACS-UHFFFAOYSA-N
Compound name
7-chloro-3-(trifluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.00626 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.013536 141.5
[M+Na]+ 253.995478 153.4
[M-H]- 229.998984 141.2
[M+NH4]+ 249.040083 160.5
[M+K]+ 269.969418 147.4
[M+H-H2O]+ 214.003520 133.3
[M+HCOO]- 276.004461 155.0
[M+CH3COO]- 290.020111 188.4
[M+Na-2H]- 251.980926 149.4
[M]+ 231.00571142 140.0
[M]- 231.00680858 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.