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]+ 376.13011 183.3
[M+Na]+ 398.11205 191.2
[M-H]- 374.11555 183.8
[M+NH4]+ 393.15665 196.4
[M+K]+ 414.08599 187.0
[M+H-H2O]+ 358.12009 174.0
[M+HCOO]- 420.12103 194.9
[M+CH3COO]- 434.13668 215.4
[M+Na-2H]- 396.09750 178.1
[M]+ 375.12228 184.8
[M]- 375.12338 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.