CID 44819709

Chembl585673

Structural Information

Molecular Formula
C24H25N5O2
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NON=C5C=C4
InChI
InChI=1S/C24H25N5O2/c1-24(2,3)16-8-10-17(11-9-16)29-22-6-4-5-19(18(22)14-25-29)26-23(30)15-7-12-20-21(13-15)28-31-27-20/h7-14,19H,4-6H2,1-3H3,(H,26,30)
InChIKey
VLCPWHIPLCTDFT-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1,3-benzoxadiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.20084 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.20812 201.7
[M+Na]+ 438.19006 209.3
[M-H]- 414.19356 209.6
[M+NH4]+ 433.23466 210.2
[M+K]+ 454.16400 204.2
[M+H-H2O]+ 398.19810 191.2
[M+HCOO]- 460.19904 216.0
[M+CH3COO]- 474.21469 210.2
[M+Na-2H]- 436.17551 203.3
[M]+ 415.20029 203.6
[M]- 415.20139 203.6
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.