CID 44819354

Chembl567560

Structural Information

Molecular Formula
C21H27N5O
SMILES
CC1=NON=C1CNC2CCCC3=C2C=NN3C4=CC=C(C=C4)C(C)(C)C
InChI
InChI=1S/C21H27N5O/c1-14-19(25-27-24-14)13-22-18-6-5-7-20-17(18)12-23-26(20)16-10-8-15(9-11-16)21(2,3)4/h8-12,18,22H,5-7,13H2,1-4H3
InChIKey
MALQOZUEYJBQGA-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.22156 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.22884 191.4
[M+Na]+ 388.21078 199.6
[M-H]- 364.21428 198.4
[M+NH4]+ 383.25538 201.7
[M+K]+ 404.18472 194.8
[M+H-H2O]+ 348.21882 181.1
[M+HCOO]- 410.21976 207.9
[M+CH3COO]- 424.23541 201.0
[M+Na-2H]- 386.19623 192.9
[M]+ 365.22101 193.7
[M]- 365.22211 193.7
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.