CID 21393819

8-(trifluoromethyl)isoquinoline

Structural Information

Molecular Formula
C10H6F3N
SMILES
C1=CC2=C(C=NC=C2)C(=C1)C(F)(F)F
InChI
InChI=1S/C10H6F3N/c11-10(12,13)9-3-1-2-7-4-5-14-6-8(7)9/h1-6H
InChIKey
ZZYLIBODFBDRNC-UHFFFAOYSA-N
Compound name
8-(trifluoromethyl)isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

197.04523 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05251 136.5
[M+Na]+ 220.03445 146.7
[M-H]- 196.03795 136.1
[M+NH4]+ 215.07905 155.7
[M+K]+ 236.00839 142.5
[M+H-H2O]+ 180.04249 127.6
[M+HCOO]- 242.04343 154.5
[M+CH3COO]- 256.05908 183.5
[M+Na-2H]- 218.01990 145.6
[M]+ 197.04468 132.4
[M]- 197.04578 132.4
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