CID 84750896

4-bromo-8-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H5BrF3N
SMILES
C1=CC2=C(C=NC=C2C(=C1)C(F)(F)F)Br
InChI
InChI=1S/C10H5BrF3N/c11-9-5-15-4-7-6(9)2-1-3-8(7)10(12,13)14/h1-5H
InChIKey
CWMSASSMSQZJJF-UHFFFAOYSA-N
Compound name
4-bromo-8-(trifluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.95575 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.96303 152.0
[M+Na]+ 297.94497 165.8
[M-H]- 273.94847 154.7
[M+NH4]+ 292.98957 172.0
[M+K]+ 313.91891 153.3
[M+H-H2O]+ 257.95301 149.8
[M+HCOO]- 319.95395 167.9
[M+CH3COO]- 333.96960 194.3
[M+Na-2H]- 295.93042 160.6
[M]+ 274.95520 167.1
[M]- 274.95630 167.1
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.