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
4
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]+ 376.13011 183.9
[M+Na]+ 398.11205 192.3
[M-H]- 374.11555 184.6
[M+NH4]+ 393.15665 197.1
[M+K]+ 414.08599 188.2
[M+H-H2O]+ 358.12009 175.1
[M+HCOO]- 420.12103 194.9
[M+CH3COO]- 434.13668 215.0
[M+Na-2H]- 396.09750 180.9
[M]+ 375.12228 185.3
[M]- 375.12338 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.