CID 139595989

Penthiopyrad metabolite m11

Structural Information

Molecular Formula
C16H18F3N3O3S
SMILES
CC(C)CC(C1=C(C=CS1)NC(=O)C2=CN(N=C2C(F)(F)F)C)C(=O)O
InChI
InChI=1S/C16H18F3N3O3S/c1-8(2)6-9(15(24)25)12-11(4-5-26-12)20-14(23)10-7-22(3)21-13(10)16(17,18)19/h4-5,7-9H,6H2,1-3H3,(H,20,23)(H,24,25)
InChIKey
LVRRGIXLLWBUEI-UHFFFAOYSA-N
Compound name
4-methyl-2-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophen-2-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

389.1021 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.10938 185.3
[M+Na]+ 412.09132 192.8
[M-H]- 388.09482 185.9
[M+NH4]+ 407.13592 197.5
[M+K]+ 428.06526 189.3
[M+H-H2O]+ 372.09936 176.2
[M+HCOO]- 434.10030 196.2
[M+CH3COO]- 448.11595 217.6
[M+Na-2H]- 410.07677 179.5
[M]+ 389.10155 186.9
[M]- 389.10265 186.9
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.