CID 449054

Repsox

Structural Information

Molecular Formula
C17H13N5
SMILES
CC1=NC(=CC=C1)C2=C(C=NN2)C3=NC4=C(C=C3)N=CC=C4
InChI
InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
InChIKey
LBPKYPYHDKKRFS-UHFFFAOYSA-N
Compound name
2-[5-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl]-1,5-naphthyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

3882
Patents

287.1171 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12438 168.0
[M+Na]+ 310.10632 179.4
[M-H]- 286.10982 171.7
[M+NH4]+ 305.15092 178.6
[M+K]+ 326.08026 170.8
[M+H-H2O]+ 270.11436 156.4
[M+HCOO]- 332.11530 186.0
[M+CH3COO]- 346.13095 178.6
[M+Na-2H]- 308.09177 174.9
[M]+ 287.11655 168.1
[M]- 287.11765 168.1
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