CID 44820404

Chembl576245

Structural Information

Molecular Formula
C17H16BrN5O2
SMILES
CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)Br
InChI
InChI=1S/C17H16BrN5O2/c1-10-16(22-25-21-10)17(24)20-14-3-2-4-15-13(14)9-19-23(15)12-7-5-11(18)6-8-12/h5-9,14H,2-4H2,1H3,(H,20,24)
InChIKey
MLSHHCIDWRCSKR-UHFFFAOYSA-N
Compound name
N-[1-(4-bromophenyl)-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

401.04874 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05602 183.7
[M+Na]+ 424.03796 195.3
[M-H]- 400.04146 193.4
[M+NH4]+ 419.08256 196.2
[M+K]+ 440.01190 184.5
[M+H-H2O]+ 384.04600 180.7
[M+HCOO]- 446.04694 200.6
[M+CH3COO]- 460.06259 195.7
[M+Na-2H]- 422.02341 186.4
[M]+ 401.04819 203.7
[M]- 401.04929 203.7
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.