PubChemLite - Benzfendizone (C25H25F3N2O6)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(C=C1)COC2=CC=C(C=C2)N3C(=O)C=C(N(C3=O)C)C(F)(F)F)OC(C)C(=O)OC

InChI

InChI=1S/C25H25F3N2O6/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33/h6-13,15H,5,14H2,1-4H3

InChIKey

LYPWWQLKWQNQKV-UHFFFAOYSA-N

Compound name

methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

Related CIDs

2D Structure

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]+	507.17375	218.2
[M+Na]+	529.15569	227.1
[M-H]-	505.15919	222.3
[M+NH4]+	524.20029	222.0
[M+K]+	545.12963	222.8
[M+H-H2O]+	489.16373	204.1
[M+HCOO]-	551.16467	231.8
[M+CH3COO]-	565.18032	243.6
[M+Na-2H]-	527.14114	215.3
[M]+	506.16592	223.2
[M]-	506.16702	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.17375

218.2

[M+Na]+

529.15569

227.1

[M-H]-

505.15919

222.3

[M+NH4]+

524.20029

222.0

[M+K]+

545.12963

222.8

[M+H-H2O]+

489.16373

204.1

[M+HCOO]-

551.16467

231.8

[M+CH3COO]-

565.18032

243.6

[M+Na-2H]-

527.14114

215.3

[M]+

506.16592

223.2

[M]-

506.16702

223.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzfendizone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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