CID 44819184

Chembl567559

Structural Information

Molecular Formula
C20H24N6O2
SMILES
CC1=NON=C1C(=O)NC2CCCC3=C2N=NN3C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C20H24N6O2/c1-12-17(24-28-23-12)19(27)21-15-6-5-7-16-18(15)22-25-26(16)14-10-8-13(9-11-14)20(2,3)4/h8-11,15H,5-7H2,1-4H3,(H,21,27)
InChIKey
HTOKQCSNSHYYAP-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydrobenzotriazol-4-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

380.19608 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.20336 193.7
[M+Na]+ 403.18530 202.0
[M-H]- 379.18880 199.9
[M+NH4]+ 398.22990 201.7
[M+K]+ 419.15924 197.8
[M+H-H2O]+ 363.19334 183.2
[M+HCOO]- 425.19428 208.5
[M+CH3COO]- 439.20993 202.7
[M+Na-2H]- 401.17075 194.7
[M]+ 380.19553 196.1
[M]- 380.19663 196.1
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

No patent data available for this compound.