CID 44820070

Chembl567326

Structural Information

Molecular Formula
C18H16F3N5O3
SMILES
CC1=NON=C1C(=O)NC2CCCC3=C2C=NN3C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C18H16F3N5O3/c1-10-16(25-29-24-10)17(27)23-14-3-2-4-15-13(14)9-22-26(15)11-5-7-12(8-6-11)28-18(19,20)21/h5-9,14H,2-4H2,1H3,(H,23,27)
InChIKey
XREZYSWKHRIZGS-UHFFFAOYSA-N
Compound name
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-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

407.1205 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12778 189.8
[M+Na]+ 430.10972 198.8
[M-H]- 406.11322 193.6
[M+NH4]+ 425.15432 197.8
[M+K]+ 446.08366 194.6
[M+H-H2O]+ 390.11776 177.4
[M+HCOO]- 452.11870 203.7
[M+CH3COO]- 466.13435 198.5
[M+Na-2H]- 428.09517 190.6
[M]+ 407.11995 189.5
[M]- 407.12105 189.5
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.