370869-96-8 (C20H13BrClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(S1)N2C(C(=C(C3=CC=C(C=C3)Cl)O)C(=O)C2=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C20H13BrClN3O3S/c1-10-23-24-20(29-10)25-16(11-2-6-13(21)7-3-11)15(18(27)19(25)28)17(26)12-4-8-14(22)9-5-12/h2-9,16,26H,1H3

InChIKey

JESMBRDUQTVVLA-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-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]+	489.962236	196.5
[M+Na]+	511.944178	210.8
[M-H]-	487.947684	208.8
[M+NH4]+	506.988783	209.2
[M+K]+	527.918118	196.5
[M+H-H2O]+	471.952220	196.3
[M+HCOO]-	533.953161	204.5
[M+CH3COO]-	547.968811	208.5
[M+Na-2H]-	509.929626	192.0
[M]+	488.95441142	218.6
[M]-	488.95550858	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.962236

196.5

[M+Na]+

511.944178

210.8

[M-H]-

487.947684

208.8

[M+NH4]+

506.988783

209.2

[M+K]+

527.918118

196.5

[M+H-H2O]+

471.952220

196.3

[M+HCOO]-

533.953161

204.5

[M+CH3COO]-

547.968811

208.5

[M+Na-2H]-

509.929626

192.0

[M]+

488.95441142

218.6

[M]-

488.95550858

218.6

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

370869-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe