PubChemLite - Schembl5772477 (C19H23N4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CCO)C1=CC=C(C=C1)N=NC2=[N+](C3=C(S2)C=C(C=C3)OC)C

InChI

InChI=1S/C19H23N4O2S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19/h5-10,13,24H,4,11-12H2,1-3H3/q+1

InChIKey

ZZJJYUNNNYLVAR-UHFFFAOYSA-N

Compound name

2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethanol

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]+	372.16145	186.6
[M+Na]+	394.14339	194.6
[M-H]-	370.14689	196.5
[M+NH4]+	389.18799	201.4
[M+K]+	410.11733	185.2
[M+H-H2O]+	354.15143	179.8
[M+HCOO]-	416.15237	209.9
[M+CH3COO]-	430.16802	221.3
[M+Na-2H]-	392.12884	192.4
[M]+	371.15362	194.2
[M]-	371.15472	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.16145

186.6

[M+Na]+

394.14339

194.6

[M-H]-

370.14689

196.5

[M+NH4]+

389.18799

201.4

[M+K]+

410.11733

185.2

[M+H-H2O]+

354.15143

179.8

[M+HCOO]-

416.15237

209.9

[M+CH3COO]-

430.16802

221.3

[M+Na-2H]-

392.12884

192.4

[M]+

371.15362

194.2

[M]-

371.15472

194.2

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

Schembl5772477

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe