CID 44820245

Chembl576202

Structural Information

Molecular Formula
C17H16N6O4
SMILES
CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N6O4/c1-10-16(21-27-20-10)17(24)19-14-3-2-4-15-13(14)9-18-22(15)11-5-7-12(8-6-11)23(25)26/h5-9,14H,2-4H2,1H3,(H,19,24)
InChIKey
IETILKBQLFYITP-UHFFFAOYSA-N
Compound name
4-methyl-N-[1-(4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,5-oxadiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.1233 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13058 180.5
[M+Na]+ 391.11252 186.7
[M-H]- 367.11602 188.2
[M+NH4]+ 386.15712 188.7
[M+K]+ 407.08646 179.5
[M+H-H2O]+ 351.12056 174.4
[M+HCOO]- 413.12150 200.1
[M+CH3COO]- 427.13715 210.9
[M+Na-2H]- 389.09797 185.8
[M]+ 368.12275 180.0
[M]- 368.12385 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.