CID 16041426

934282-55-0

Structural Information

Molecular Formula
C19H16ClN5O2
SMILES
C[C@H](C1=NOC(=C1)C2=CC(=CC=C2)Cl)OC3=NN=C(N3C)C4=CC=NC=C4
InChI
InChI=1S/C19H16ClN5O2/c1-12(16-11-17(27-24-16)14-4-3-5-15(20)10-14)26-19-23-22-18(25(19)2)13-6-8-21-9-7-13/h3-12H,1-2H3/t12-/m1/s1
InChIKey
SXWHYTICXCLKDG-GFCCVEGCSA-N
Compound name
5-(3-chlorophenyl)-3-[(1R)-1-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)oxy]ethyl]-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

79
Patents

381.09924 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10652 186.3
[M+Na]+ 404.08846 197.6
[M-H]- 380.09196 194.7
[M+NH4]+ 399.13306 193.9
[M+K]+ 420.06240 191.9
[M+H-H2O]+ 364.09650 174.1
[M+HCOO]- 426.09744 201.0
[M+CH3COO]- 440.11309 196.8
[M+Na-2H]- 402.07391 186.5
[M]+ 381.09869 193.4
[M]- 381.09979 193.4
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