PubChemLite - 26692-47-7 (C21H23ClN4O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCN(CCOC(=O)C)C1=CC(=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)C)Cl

InChI

InChI=1S/C21H23ClN4O8S/c1-14(27)33-10-8-25(9-11-34-15(2)28)16-4-6-19(18(22)12-16)23-24-20-7-5-17(26(29)30)13-21(20)35(3,31)32/h4-7,12-13H,8-11H2,1-3H3

InChIKey

ZWZLLAMBXRZLQM-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-3-chloro-4-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]anilino]ethyl 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]+	527.09978	218.8
[M+Na]+	549.08172	221.3
[M-H]-	525.08522	228.5
[M+NH4]+	544.12632	225.0
[M+K]+	565.05566	215.8
[M+H-H2O]+	509.08976	213.6
[M+HCOO]-	571.09070	236.3
[M+CH3COO]-	585.10635	246.6
[M+Na-2H]-	547.06717	222.4
[M]+	526.09195	229.1
[M]-	526.09305	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.09978

218.8

[M+Na]+

549.08172

221.3

[M-H]-

525.08522

228.5

[M+NH4]+

544.12632

225.0

[M+K]+

565.05566

215.8

[M+H-H2O]+

509.08976

213.6

[M+HCOO]-

571.09070

236.3

[M+CH3COO]-

585.10635

246.6

[M+Na-2H]-

547.06717

222.4

[M]+

526.09195

229.1

[M]-

526.09305

229.1

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

26692-47-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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