CID 146678041

Xhrdzjhmdzcqrn-uhfffaoysa-n

Structural Information

Molecular Formula
C16H20F3N3O3S
SMILES
CC(C)CC(C)C1(C(=CC(=O)S1)NC(=O)C2=CN(N=C2C(F)(F)F)C)O
InChI
InChI=1S/C16H20F3N3O3S/c1-8(2)5-9(3)15(25)11(6-12(23)26-15)20-14(24)10-7-22(4)21-13(10)16(17,18)19/h6-9,25H,5H2,1-4H3,(H,20,24)
InChIKey
XHRDZJHMDZCQRN-UHFFFAOYSA-N
Compound name
N-[2-hydroxy-2-(4-methylpentan-2-yl)-5-oxothiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

391.11774 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12502 184.0
[M+Na]+ 414.10696 191.5
[M-H]- 390.11046 184.0
[M+NH4]+ 409.15156 198.3
[M+K]+ 430.08090 188.2
[M+H-H2O]+ 374.11500 176.6
[M+HCOO]- 436.11594 193.1
[M+CH3COO]- 450.13159 218.2
[M+Na-2H]- 412.09241 178.9
[M]+ 391.11719 184.2
[M]- 391.11829 184.2
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.