PubChemLite - Bioymifi (C22H12BrN3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)/C(=C/C3=CC=C(O3)C4=CC5=C(C=C4)C(=O)NC5=O)/SC2=N)Br

InChI

InChI=1S/C22H12BrN3O4S/c23-12-2-4-13(5-3-12)26-21(29)18(31-22(26)24)10-14-6-8-17(30-14)11-1-7-15-16(9-11)20(28)25-19(15)27/h1-10,24H,(H,25,27,28)/b18-10-,24-22?

InChIKey

ULBOWKXOFOTCMU-NLDKGBHCSA-N

Compound name

5-[5-[(Z)-[3-(4-bromophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]isoindole-1,3-dione

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]+	493.98046	203.8
[M+Na]+	515.96240	217.1
[M-H]-	491.96590	218.9
[M+NH4]+	511.00700	217.6
[M+K]+	531.93634	204.7
[M+H-H2O]+	475.97044	205.2
[M+HCOO]-	537.97138	217.6
[M+CH3COO]-	551.98703	215.8
[M+Na-2H]-	513.94785	199.3
[M]+	492.97263	223.6
[M]-	492.97373	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.98046

203.8

[M+Na]+

515.96240

217.1

[M-H]-

491.96590

218.9

[M+NH4]+

511.00700

217.6

[M+K]+

531.93634

204.7

[M+H-H2O]+

475.97044

205.2

[M+HCOO]-

537.97138

217.6

[M+CH3COO]-

551.98703

215.8

[M+Na-2H]-

513.94785

199.3

[M]+

492.97263

223.6

[M]-

492.97373

223.6

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

Bioymifi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe