PubChemLite - 1242137-18-3 (C21H16F4N4O3)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C(=O)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

InChI

InChI=1S/C21H16F4N4O3/c1-20(2)18(31)28(12-5-4-11(10-26)15(8-12)21(23,24)25)19(32)29(20)13-6-7-14(16(22)9-13)17(30)27-3/h4-9H,1-3H3,(H,27,30)

InChIKey

BPEQXCBJXGZMSB-UHFFFAOYSA-N

Compound name

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]-2-fluoro-N-methylbenzamide

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]+	449.12312	198.3
[M+Na]+	471.10506	210.0
[M-H]-	447.10856	199.6
[M+NH4]+	466.14966	206.8
[M+K]+	487.07900	202.7
[M+H-H2O]+	431.11310	180.3
[M+HCOO]-	493.11404	208.9
[M+CH3COO]-	507.12969	241.3
[M+Na-2H]-	469.09051	194.5
[M]+	448.11529	189.9
[M]-	448.11639	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.12312

198.3

[M+Na]+

471.10506

210.0

[M-H]-

447.10856

199.6

[M+NH4]+

466.14966

206.8

[M+K]+

487.07900

202.7

[M+H-H2O]+

431.11310

180.3

[M+HCOO]-

493.11404

208.9

[M+CH3COO]-

507.12969

241.3

[M+Na-2H]-

469.09051

194.5

[M]+

448.11529

189.9

[M]-

448.11639

189.9

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

1242137-18-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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