CID 44819707

Chembl566276

Structural Information

Molecular Formula
C21H25N5O2
SMILES
CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C21H25N5O2/c1-13-19(25-28-24-13)20(27)23-17-6-5-7-18-16(17)12-22-26(18)15-10-8-14(9-11-15)21(2,3)4/h8-12,17H,5-7H2,1-4H3,(H,23,27)
InChIKey
RDMIEDSTUNGWMS-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.20084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20812 193.6
[M+Na]+ 402.19006 201.5
[M-H]- 378.19356 200.9
[M+NH4]+ 397.23466 203.0
[M+K]+ 418.16400 197.4
[M+H-H2O]+ 362.19810 183.6
[M+HCOO]- 424.19904 209.4
[M+CH3COO]- 438.21469 202.9
[M+Na-2H]- 400.17551 194.2
[M]+ 379.20029 195.9
[M]- 379.20139 195.9
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

No patent data available for this compound.