CID 1479555

338962-32-6

Structural Information

Molecular Formula
C17H8F6N4
SMILES
C1=CC=C(C=C1)C2=NN=C3N2C4=C(C=C3)C(=CC(=N4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H8F6N4/c18-16(19,20)11-8-12(17(21,22)23)24-15-10(11)6-7-13-25-26-14(27(13)15)9-4-2-1-3-5-9/h1-8H
InChIKey
GHRWOOWATMATRL-UHFFFAOYSA-N
Compound name
9-phenyl-2,4-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

382.0653 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07258 187.7
[M+Na]+ 405.05452 201.5
[M-H]- 381.05802 184.9
[M+NH4]+ 400.09912 198.0
[M+K]+ 421.02846 192.3
[M+H-H2O]+ 365.06256 172.6
[M+HCOO]- 427.06350 197.2
[M+CH3COO]- 441.07915 196.1
[M+Na-2H]- 403.03997 192.5
[M]+ 382.06475 183.4
[M]- 382.06585 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe