PubChemLite - (3e)-2-(ethylamino)-6,7-dimethyl-3-[[(2-sulfanyl-1,3-benzothiazol-6-yl)amino]methylene]chroman-4-one (C21H21N3O2S2)

Structural Information

Molecular Formula

SMILES

CCNC1/C(=C\NC2=CC3=C(C=C2)NC(=S)S3)/C(=O)C4=C(O1)C=C(C(=C4)C)C

InChI

InChI=1S/C21H21N3O2S2/c1-4-22-20-15(19(25)14-7-11(2)12(3)8-17(14)26-20)10-23-13-5-6-16-18(9-13)28-21(27)24-16/h5-10,20,22-23H,4H2,1-3H3,(H,24,27)/b15-10-

InChIKey

ITRUQTNZQURRAA-GDNBJRDFSA-N

Compound name

(3E)-2-(ethylamino)-6,7-dimethyl-3-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]chromen-4-one

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]+	412.11478	193.0
[M+Na]+	434.09672	203.4
[M-H]-	410.10022	199.6
[M+NH4]+	429.14132	205.4
[M+K]+	450.07066	194.9
[M+H-H2O]+	394.10476	186.8
[M+HCOO]-	456.10570	202.9
[M+CH3COO]-	470.12135	202.4
[M+Na-2H]-	432.08217	194.0
[M]+	411.10695	196.6
[M]-	411.10805	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.11478

193.0

[M+Na]+

434.09672

203.4

[M-H]-

410.10022

199.6

[M+NH4]+

429.14132

205.4

[M+K]+

450.07066

194.9

[M+H-H2O]+

394.10476

186.8

[M+HCOO]-

456.10570

202.9

[M+CH3COO]-

470.12135

202.4

[M+Na-2H]-

432.08217

194.0

[M]+

411.10695

196.6

[M]-

411.10805

196.6

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

(3e)-2-(ethylamino)-6,7-dimethyl-3-[[(2-sulfanyl-1,3-benzothiazol-6-yl)amino]methylene]chroman-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe