CID 1479557

338962-35-9

Structural Information

Molecular Formula
C18H10F6N4
SMILES
CC1=CC=C(C=C1)C2=NN=C3N2C4=C(C=C3)C(=CC(=N4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C18H10F6N4/c1-9-2-4-10(5-3-9)15-27-26-14-7-6-11-12(17(19,20)21)8-13(18(22,23)24)25-16(11)28(14)15/h2-8H,1H3
InChIKey
RDSQDZNOZSOLNE-UHFFFAOYSA-N
Compound name
9-(4-methylphenyl)-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

396.08096 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08824 193.5
[M+Na]+ 419.07018 207.8
[M-H]- 395.07368 191.0
[M+NH4]+ 414.11478 203.6
[M+K]+ 435.04412 198.4
[M+H-H2O]+ 379.07822 178.6
[M+HCOO]- 441.07916 202.6
[M+CH3COO]- 455.09481 201.8
[M+Na-2H]- 417.05563 197.1
[M]+ 396.08041 189.9
[M]- 396.08151 189.9
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