609795-42-8 (C25H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NN=C(S3)C)C4=CC=C(C=C4)C)/O

InChI

InChI=1S/C25H25N3O4S/c1-4-5-14-32-19-12-10-18(11-13-19)22(29)20-21(17-8-6-15(2)7-9-17)28(24(31)23(20)30)25-27-26-16(3)33-25/h6-13,21,29H,4-5,14H2,1-3H3/b22-20-

InChIKey

OSSGYWZIKCWRAK-XDOYNYLZSA-N

Compound name

(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(4-methylphenyl)-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]+	464.163876	212.7
[M+Na]+	486.145818	220.8
[M-H]-	462.149324	221.8
[M+NH4]+	481.190423	220.7
[M+K]+	502.119758	214.1
[M+H-H2O]+	446.153860	203.8
[M+HCOO]-	508.154801	225.0
[M+CH3COO]-	522.170451	230.8
[M+Na-2H]-	484.131266	203.9
[M]+	463.15605142	217.2
[M]-	463.15714858	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.163876

212.7

[M+Na]+

486.145818

220.8

[M-H]-

462.149324

221.8

[M+NH4]+

481.190423

220.7

[M+K]+

502.119758

214.1

[M+H-H2O]+

446.153860

203.8

[M+HCOO]-

508.154801

225.0

[M+CH3COO]-

522.170451

230.8

[M+Na-2H]-

484.131266

203.9

[M]+

463.15605142

217.2

[M]-

463.15714858

217.2

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

609795-42-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe