PubChemLite - Disperse blue bfs (C22H22N6O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C3C=C(C=CC3=NS2)[N+](=O)[O-])OC)N(CC(=O)OC)CC(=O)OC

InChI

InChI=1S/C22H22N6O8S/c1-12(29)23-16-8-18(27(10-20(30)35-3)11-21(31)36-4)19(34-2)9-17(16)24-25-22-14-7-13(28(32)33)5-6-15(14)26-37-22/h5-9H,10-11H2,1-4H3,(H,23,29)

InChIKey

XDULBWDDCDOFHC-UHFFFAOYSA-N

Compound name

methyl 2-[5-acetamido-2-methoxy-N-(2-methoxy-2-oxoethyl)-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]acetate

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]+	531.12928	219.2
[M+Na]+	553.11122	221.0
[M-H]-	529.11472	229.2
[M+NH4]+	548.15582	225.2
[M+K]+	569.08516	217.5
[M+H-H2O]+	513.11926	212.5
[M+HCOO]-	575.12020	242.2
[M+CH3COO]-	589.13585	253.0
[M+Na-2H]-	551.09667	223.8
[M]+	530.12145	228.7
[M]-	530.12255	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.12928

219.2

[M+Na]+

553.11122

221.0

[M-H]-

529.11472

229.2

[M+NH4]+

548.15582

225.2

[M+K]+

569.08516

217.5

[M+H-H2O]+

513.11926

212.5

[M+HCOO]-

575.12020

242.2

[M+CH3COO]-

589.13585

253.0

[M+Na-2H]-

551.09667

223.8

[M]+

530.12145

228.7

[M]-

530.12255

228.7

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

Disperse blue bfs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe