PubChemLite - 72968-71-9 (C23H29N7O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=C(C(=C(S2)C(=O)OC)C)C#N)NCCCOC)NCCCOC)C#N

InChI

InChI=1S/C23H29N7O4S/c1-14-16(12-24)20(26-8-6-10-32-3)28-21(27-9-7-11-33-4)18(14)29-30-22-17(13-25)15(2)19(35-22)23(31)34-5/h6-11H2,1-5H3,(H2,26,27,28)

InChIKey

SRTQDAZYCNOJON-UHFFFAOYSA-N

Compound name

methyl 4-cyano-5-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methylpyridin-3-yl]diazenyl]-3-methylthiophene-2-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]+	500.20744	212.7
[M+Na]+	522.18938	219.1
[M-H]-	498.19288	217.4
[M+NH4]+	517.23398	217.6
[M+K]+	538.16332	217.5
[M+H-H2O]+	482.19742	194.1
[M+HCOO]-	544.19836	223.0
[M+CH3COO]-	558.21401	262.3
[M+Na-2H]-	520.17483	208.3
[M]+	499.19961	211.3
[M]-	499.20071	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.20744

212.7

[M+Na]+

522.18938

219.1

[M-H]-

498.19288

217.4

[M+NH4]+

517.23398

217.6

[M+K]+

538.16332

217.5

[M+H-H2O]+

482.19742

194.1

[M+HCOO]-

544.19836

223.0

[M+CH3COO]-

558.21401

262.3

[M+Na-2H]-

520.17483

208.3

[M]+

499.19961

211.3

[M]-

499.20071

211.3

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

72968-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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