301306-20-7 (C24H20BrN3O2S)

Structural Information

Molecular Formula

SMILES

C=CCN\1C(=O)C(S/C1=N/N=C/C2=CC=C(O2)C3=CC=C(C=C3)Br)CC4=CC=CC=C4

InChI

InChI=1S/C24H20BrN3O2S/c1-2-14-28-23(29)22(15-17-6-4-3-5-7-17)31-24(28)27-26-16-20-12-13-21(30-20)18-8-10-19(25)11-9-18/h2-13,16,22H,1,14-15H2/b26-16+,27-24+

InChIKey

OMUMTLUSLRNCSH-TXRJCFMDSA-N

Compound name

(2E)-5-benzyl-2-[(E)-[5-(4-bromophenyl)furan-2-yl]methylidenehydrazinylidene]-3-prop-2-enyl-1,3-thiazolidin-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]+	494.053236	207.6
[M+Na]+	516.035178	218.7
[M-H]-	492.038684	224.8
[M+NH4]+	511.079783	221.3
[M+K]+	532.009118	205.8
[M+H-H2O]+	476.043220	205.2
[M+HCOO]-	538.044161	227.1
[M+CH3COO]-	552.059811	219.8
[M+Na-2H]-	514.020626	206.0
[M]+	493.04541142	229.8
[M]-	493.04650858	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.053236

207.6

[M+Na]+

516.035178

218.7

[M-H]-

492.038684

224.8

[M+NH4]+

511.079783

221.3

[M+K]+

532.009118

205.8

[M+H-H2O]+

476.043220

205.2

[M+HCOO]-

538.044161

227.1

[M+CH3COO]-

552.059811

219.8

[M+Na-2H]-

514.020626

206.0

[M]+

493.04541142

229.8

[M]-

493.04650858

229.8

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

301306-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe