PubChemLite - (3e)-7-chloro-2-(ethylamino)-3-[[(2-sulfanyl-1,3-benzothiazol-6-yl)amino]methylene]chroman-4-one (C19H16ClN3O2S2)

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)Cl

InChI

InChI=1S/C19H16ClN3O2S2/c1-2-21-18-13(17(24)12-5-3-10(20)7-15(12)25-18)9-22-11-4-6-14-16(8-11)27-19(26)23-14/h3-9,18,21-22H,2H2,1H3,(H,23,26)/b13-9-

InChIKey

LVLUDKWCCWBKFD-LCYFTJDESA-N

Compound name

(3E)-7-chloro-2-(ethylamino)-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]+	418.04454	191.2
[M+Na]+	440.02648	202.4
[M-H]-	416.02998	197.9
[M+NH4]+	435.07108	204.1
[M+K]+	456.00042	193.3
[M+H-H2O]+	400.03452	186.1
[M+HCOO]-	462.03546	197.5
[M+CH3COO]-	476.05111	200.8
[M+Na-2H]-	438.01193	193.3
[M]+	417.03671	196.0
[M]-	417.03781	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.04454

191.2

[M+Na]+

440.02648

202.4

[M-H]-

416.02998

197.9

[M+NH4]+

435.07108

204.1

[M+K]+

456.00042

193.3

[M+H-H2O]+

400.03452

186.1

[M+HCOO]-

462.03546

197.5

[M+CH3COO]-

476.05111

200.8

[M+Na-2H]-

438.01193

193.3

[M]+

417.03671

196.0

[M]-

417.03781

196.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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