27969-53-5 (C26H29N3O5S)

Structural Information

Molecular Formula

SMILES

CCN1C(=CC(=C2C(=O)N(C(=O)N(C2=O)CCOC)CCOC)C)SC3=C1C4=CC=CC=C4C=C3

InChI

InChI=1S/C26H29N3O5S/c1-5-27-21(35-20-11-10-18-8-6-7-9-19(18)23(20)27)16-17(2)22-24(30)28(12-14-33-3)26(32)29(25(22)31)13-15-34-4/h6-11,16H,5,12-15H2,1-4H3

InChIKey

HLWYHLPFIFQUDD-UHFFFAOYSA-N

Compound name

5-[1-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)propan-2-ylidene]-1,3-bis(2-methoxyethyl)-1,3-diazinane-2,4,6-trione

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]+	496.190076	221.5
[M+Na]+	518.172018	228.3
[M-H]-	494.175524	225.1
[M+NH4]+	513.216623	229.1
[M+K]+	534.145958	221.6
[M+H-H2O]+	478.180060	212.6
[M+HCOO]-	540.181001	227.9
[M+CH3COO]-	554.196651	242.1
[M+Na-2H]-	516.157466	214.9
[M]+	495.18225142	227.2
[M]-	495.18334858	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.190076

221.5

[M+Na]+

518.172018

228.3

[M-H]-

494.175524

225.1

[M+NH4]+

513.216623

229.1

[M+K]+

534.145958

221.6

[M+H-H2O]+

478.180060

212.6

[M+HCOO]-

540.181001

227.9

[M+CH3COO]-

554.196651

242.1

[M+Na-2H]-

516.157466

214.9

[M]+

495.18225142

227.2

[M]-

495.18334858

227.2

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

27969-53-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe