CID 139596681

Ptoongkkgpzdrb-uhfffaoysa-n

Structural Information

Molecular Formula
C16H20F3N3O2S
SMILES
CC(CC(C)(C)O)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C
InChI
InChI=1S/C16H20F3N3O2S/c1-9(7-15(2,3)24)12-11(5-6-25-12)20-14(23)10-8-22(4)21-13(10)16(17,18)19/h5-6,8-9,24H,7H2,1-4H3,(H,20,23)
InChIKey
PTOONGKKGPZDRB-UHFFFAOYSA-N
Compound name
N-[2-(4-hydroxy-4-methylpentan-2-yl)thiophen-3-yl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

0
Patents

375.12283 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.130106 183.9
[M+Na]+ 398.112048 192.3
[M-H]- 374.115554 184.6
[M+NH4]+ 393.156653 197.1
[M+K]+ 414.085988 188.2
[M+H-H2O]+ 358.120090 175.1
[M+HCOO]- 420.121031 194.9
[M+CH3COO]- 434.136681 215.0
[M+Na-2H]- 396.097496 180.9
[M]+ 375.12228142 185.3
[M]- 375.12337858 185.3
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.