PubChemLite - 79962-66-6 (C18H14ClF3N4O4)

Structural Information

Molecular Formula

SMILES

C1C(=O)N(C(=O)N1/N=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)CCN

InChI

InChI=1S/C18H14ClF3N4O4/c19-13-3-1-10(7-12(13)18(20,21)22)14-4-2-11(30-14)8-24-25-9-16(28)26(17(25)29)15(27)5-6-23/h1-4,7-8H,5-6,9,23H2/b24-8+

InChIKey

PLZZXTMRLHRCPD-KTZMUZOWSA-N

Compound name

3-(3-aminopropanoyl)-1-[(E)-[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]imidazolidine-2,4-dione

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]+	443.07286	199.7
[M+Na]+	465.05480	209.1
[M-H]-	441.05830	205.8
[M+NH4]+	460.09940	209.4
[M+K]+	481.02874	204.0
[M+H-H2O]+	425.06284	189.2
[M+HCOO]-	487.06378	213.2
[M+CH3COO]-	501.07943	231.4
[M+Na-2H]-	463.04025	196.0
[M]+	442.06503	200.5
[M]-	442.06613	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.07286

199.7

[M+Na]+

465.05480

209.1

[M-H]-

441.05830

205.8

[M+NH4]+

460.09940

209.4

[M+K]+

481.02874

204.0

[M+H-H2O]+

425.06284

189.2

[M+HCOO]-

487.06378

213.2

[M+CH3COO]-

501.07943

231.4

[M+Na-2H]-

463.04025

196.0

[M]+

442.06503

200.5

[M]-

442.06613

200.5

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

79962-66-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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