PubChemLite - 113969-09-8 (C32H32Cl2FN11O3S)

Structural Information

Molecular Formula

SMILES

CCOCCCNC1=NC(=NC(=N1)F)OCCOCCNC2=C(C(=C(C(=N2)NC3=CC=CC=C3)C#N)C)N=NC4=NC5=C(S4)C=C(C=C5Cl)Cl

InChI

InChI=1S/C32H32Cl2FN11O3S/c1-3-47-12-7-10-38-30-42-29(35)43-31(44-30)49-15-14-48-13-11-37-28-25(45-46-32-40-26-23(34)16-20(33)17-24(26)50-32)19(2)22(18-36)27(41-28)39-21-8-5-4-6-9-21/h4-6,8-9,16-17H,3,7,10-15H2,1-2H3,(H2,37,39,41)(H,38,42,43,44)

InChIKey

REHHEWZWZCNCIO-UHFFFAOYSA-N

Compound name

2-anilino-5-[(4,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-6-[2-[2-[[4-(3-ethoxypropylamino)-6-fluoro-1,3,5-triazin-2-yl]oxy]ethoxy]ethylamino]-4-methylpyridine-3-carbonitrile

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]+	740.18438	255.5
[M+Na]+	762.16632	263.1
[M-H]-	738.16982	259.2
[M+NH4]+	757.21092	250.2
[M+K]+	778.14026	254.6
[M+H-H2O]+	722.17436	234.5
[M+HCOO]-	784.17530	260.5
[M+CH3COO]-	798.19095	256.6
[M+Na-2H]-	760.15177	256.5
[M]+	739.17655	262.1
[M]-	739.17765	262.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.18438

255.5

[M+Na]+

762.16632

263.1

[M-H]-

738.16982

259.2

[M+NH4]+

757.21092

250.2

[M+K]+

778.14026

254.6

[M+H-H2O]+

722.17436

234.5

[M+HCOO]-

784.17530

260.5

[M+CH3COO]-

798.19095

256.6

[M+Na-2H]-

760.15177

256.5

[M]+

739.17655

262.1

[M]-

739.17765

262.1

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

113969-09-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe