CID 5186705

9-pyrrol-1-yl-2,4-bis(trifluoromethyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine

Structural Information

Molecular Formula
C15H7F6N5
SMILES
C1=CN(C=C1)C2=NN=C3N2C4=C(C=C3)C(=CC(=N4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C15H7F6N5/c16-14(17,18)9-7-10(15(19,20)21)22-12-8(9)3-4-11-23-24-13(26(11)12)25-5-1-2-6-25/h1-7H
InChIKey
WSIVDFVLCFXXOH-UHFFFAOYSA-N
Compound name
9-pyrrol-1-yl-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

371.06058 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06786 180.7
[M+Na]+ 394.04980 196.0
[M-H]- 370.05330 178.1
[M+NH4]+ 389.09440 192.3
[M+K]+ 410.02374 187.7
[M+H-H2O]+ 354.05784 166.7
[M+HCOO]- 416.05878 192.0
[M+CH3COO]- 430.07443 190.3
[M+Na-2H]- 392.03525 184.6
[M]+ 371.06003 178.9
[M]- 371.06113 178.9
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