PubChemLite - Emicerfont (C22H24N6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C2CCN(C2=N1)C3=C(C=C(C=C3)OC)C)N4C=CC(=N4)N5CCNC5=O

InChI

InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

InChIKey

JFHJGXQFESYQGY-UHFFFAOYSA-N

Compound name

1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one

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]+	405.20336	199.0
[M+Na]+	427.18530	207.8
[M-H]-	403.18880	205.8
[M+NH4]+	422.22990	207.3
[M+K]+	443.15924	201.0
[M+H-H2O]+	387.19334	187.8
[M+HCOO]-	449.19428	212.0
[M+CH3COO]-	463.20993	207.0
[M+Na-2H]-	425.17075	191.7
[M]+	404.19553	198.9
[M]-	404.19663	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.20336

199.0

[M+Na]+

427.18530

207.8

[M-H]-

403.18880

205.8

[M+NH4]+

422.22990

207.3

[M+K]+

443.15924

201.0

[M+H-H2O]+

387.19334

187.8

[M+HCOO]-

449.19428

212.0

[M+CH3COO]-

463.20993

207.0

[M+Na-2H]-

425.17075

191.7

[M]+

404.19553

198.9

[M]-

404.19663

198.9

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

Emicerfont

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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