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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	390.109376	185.3
[M+Na]+	412.091318	192.8
[M-H]-	388.094824	185.9
[M+NH4]+	407.135923	197.5
[M+K]+	428.065258	189.3
[M+H-H2O]+	372.099360	176.2
[M+HCOO]-	434.100301	196.2
[M+CH3COO]-	448.115951	217.6
[M+Na-2H]-	410.076766	179.5
[M]+	389.10155142	186.9
[M]-	389.10264858	186.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.