PubChemLite - Flucycloxuron (C25H20ClF2N3O3)

Structural Information

Molecular Formula

SMILES

C1CC1/C(=N\OCC2=CC=C(C=C2)NC(=O)NC(=O)C3=C(C=CC=C3F)F)/C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H20ClF2N3O3/c26-18-10-8-17(9-11-18)23(16-6-7-16)31-34-14-15-4-12-19(13-5-15)29-25(33)30-24(32)22-20(27)2-1-3-21(22)28/h1-5,8-13,16H,6-7,14H2,(H2,29,30,32,33)/b31-23+

InChIKey

PCKNFPQPGUWFHO-UQRQXUALSA-N

Compound name

N-[[4-[[(E)-[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]phenyl]carbamoyl]-2,6-difluorobenzamide

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]+	484.12340	200.1
[M+Na]+	506.10534	206.7
[M-H]-	482.10884	210.9
[M+NH4]+	501.14994	203.3
[M+K]+	522.07928	199.8
[M+H-H2O]+	466.11338	189.2
[M+HCOO]-	528.11432	219.2
[M+CH3COO]-	542.12997	244.6
[M+Na-2H]-	504.09079	200.3
[M]+	483.11557	203.6
[M]-	483.11667	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.12340

200.1

[M+Na]+

506.10534

206.7

[M-H]-

482.10884

210.9

[M+NH4]+

501.14994

203.3

[M+K]+

522.07928

199.8

[M+H-H2O]+

466.11338

189.2

[M+HCOO]-

528.11432

219.2

[M+CH3COO]-

542.12997

244.6

[M+Na-2H]-

504.09079

200.3

[M]+

483.11557

203.6

[M]-

483.11667

203.6

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

Flucycloxuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe