PubChemLite - Einecs 275-106-5 (C23H23N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=NC3=C(S2)C=C(C=C3)SC#N

InChI

InChI=1S/C23H23N5O4S2/c1-15-12-18(28(8-10-31-16(2)29)9-11-32-17(3)30)4-6-20(15)26-27-23-25-21-7-5-19(33-14-24)13-22(21)34-23/h4-7,12-13H,8-11H2,1-3H3

InChIKey

PUGQCSKAHXIMHN-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-3-methyl-4-[(6-thiocyanato-1,3-benzothiazol-2-yl)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]+	498.12642	228.0
[M+Na]+	520.10836	236.1
[M-H]-	496.11186	235.7
[M+NH4]+	515.15296	236.7
[M+K]+	536.08230	231.5
[M+H-H2O]+	480.11640	211.7
[M+HCOO]-	542.11734	240.4
[M+CH3COO]-	556.13299	254.6
[M+Na-2H]-	518.09381	226.6
[M]+	497.11859	233.8
[M]-	497.11969	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.12642

228.0

[M+Na]+

520.10836

236.1

[M-H]-

496.11186

235.7

[M+NH4]+

515.15296

236.7

[M+K]+

536.08230

231.5

[M+H-H2O]+

480.11640

211.7

[M+HCOO]-

542.11734

240.4

[M+CH3COO]-

556.13299

254.6

[M+Na-2H]-

518.09381

226.6

[M]+

497.11859

233.8

[M]-

497.11969

233.8

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

Einecs 275-106-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe