CID 139597729

Penthiopyrad metabolite m12

Structural Information

Molecular Formula
C16H20F3N3O2S
SMILES
CC(C)CC(CO)C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C
InChI
InChI=1S/C16H20F3N3O2S/c1-9(2)6-10(8-23)13-12(4-5-25-13)20-15(24)11-7-22(3)21-14(11)16(17,18)19/h4-5,7,9-10,23H,6,8H2,1-3H3,(H,20,24)
InChIKey
WSMRCHGAQBXTGN-UHFFFAOYSA-N
Compound name
N-[2-(1-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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.130106 183.3
[M+Na]+ 398.112048 191.2
[M-H]- 374.115554 183.8
[M+NH4]+ 393.156653 196.4
[M+K]+ 414.085988 187.0
[M+H-H2O]+ 358.120090 174.0
[M+HCOO]- 420.121031 194.9
[M+CH3COO]- 434.136681 215.4
[M+Na-2H]- 396.097496 178.1
[M]+ 375.12228142 184.8
[M]- 375.12337858 184.8
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.