CID 44819880

Chembl567348

Structural Information

Molecular Formula
C22H21N5O2
SMILES
CC1=CC(=CC(=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NON=C5C=C4)C
InChI
InChI=1S/C22H21N5O2/c1-13-8-14(2)10-16(9-13)27-21-5-3-4-18(17(21)12-23-27)24-22(28)15-6-7-19-20(11-15)26-29-25-19/h6-12,18H,3-5H2,1-2H3,(H,24,28)
InChIKey
FFHFPHOSEKNZLN-UHFFFAOYSA-N
Compound name
N-[1-(3,5-dimethylphenyl)-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

387.16953 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 192.7
[M+Na]+ 410.15875 201.8
[M-H]- 386.16225 200.9
[M+NH4]+ 405.20335 202.5
[M+K]+ 426.13269 196.2
[M+H-H2O]+ 370.16679 181.9
[M+HCOO]- 432.16773 209.3
[M+CH3COO]- 446.18338 202.2
[M+Na-2H]- 408.14420 193.3
[M]+ 387.16898 194.9
[M]- 387.17008 194.9
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.