PubChemLite - 141599-65-7 (C23H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(OC2=C1C(=C(C=C2)O)CN(C)C)CSC3=C(C(=CC(=N3)C)C)C#N

InChI

InChI=1S/C23H25N3O4S/c1-6-29-23(28)21-19(12-31-22-15(10-24)13(2)9-14(3)25-22)30-18-8-7-17(27)16(20(18)21)11-26(4)5/h7-9,27H,6,11-12H2,1-5H3

InChIKey

XPJROSVEFDGAFS-UHFFFAOYSA-N

Compound name

ethyl 2-[(3-cyano-4,6-dimethylpyridin-2-yl)sulfanylmethyl]-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate

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]+	440.16388	212.0
[M+Na]+	462.14582	223.2
[M-H]-	438.14932	218.3
[M+NH4]+	457.19042	221.4
[M+K]+	478.11976	218.7
[M+H-H2O]+	422.15386	197.2
[M+HCOO]-	484.15480	224.3
[M+CH3COO]-	498.17045	242.0
[M+Na-2H]-	460.13127	208.4
[M]+	439.15605	217.3
[M]-	439.15715	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.16388

212.0

[M+Na]+

462.14582

223.2

[M-H]-

438.14932

218.3

[M+NH4]+

457.19042

221.4

[M+K]+

478.11976

218.7

[M+H-H2O]+

422.15386

197.2

[M+HCOO]-

484.15480

224.3

[M+CH3COO]-

498.17045

242.0

[M+Na-2H]-

460.13127

208.4

[M]+

439.15605

217.3

[M]-

439.15715

217.3

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

141599-65-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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