PubChemLite - Hbr, 1/2 h2o (C27H20BrN3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5)O

InChI

InChI=1S/C27H20BrN3O4S/c1-34-25-11-18(7-9-23(25)32)14-29-30-27-31(15-17-5-3-2-4-6-17)22(16-36-27)21-13-19-12-20(28)8-10-24(19)35-26(21)33/h2-14,16,32H,15H2,1H3/b29-14+,30-27-

InChIKey

IWUKOVWEVWKCLG-NXGDVFFGSA-N

Compound name

3-[(2Z)-3-benzyl-2-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-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]+	562.04305	220.3
[M+Na]+	584.02499	233.0
[M-H]-	560.02849	237.4
[M+NH4]+	579.06959	229.5
[M+K]+	599.99893	220.9
[M+H-H2O]+	544.03303	216.2
[M+HCOO]-	606.03397	239.5
[M+CH3COO]-	620.04962	231.7
[M+Na-2H]-	582.01044	223.7
[M]+	561.03522	246.5
[M]-	561.03632	246.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.04305

220.3

[M+Na]+

584.02499

233.0

[M-H]-

560.02849

237.4

[M+NH4]+

579.06959

229.5

[M+K]+

599.99893

220.9

[M+H-H2O]+

544.03303

216.2

[M+HCOO]-

606.03397

239.5

[M+CH3COO]-

620.04962

231.7

[M+Na-2H]-

582.01044

223.7

[M]+

561.03522

246.5

[M]-

561.03632

246.5

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

Hbr, 1/2 h2o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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