107888-04-0 (C23H18ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C=C(C=CC2=C1)/C(=C\3/C(=O)C(=O)N(C3=S)C4=CC=C(C=C4)Cl)/NCCN

InChI

InChI=1S/C23H18ClN3O2S/c24-17-7-9-18(10-8-17)27-22(29)21(28)19(23(27)30)20(26-12-11-25)16-6-5-14-3-1-2-4-15(14)13-16/h1-10,13,26H,11-12,25H2/b20-19+

InChIKey

MYMJFLNCSFSCMS-FMQUCBEESA-N

Compound name

(4E)-4-[(2-aminoethylamino)-naphthalen-2-ylmethylidene]-1-(4-chlorophenyl)-5-sulfanylidenepyrrolidine-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]+	436.088076	204.4
[M+Na]+	458.070018	212.9
[M-H]-	434.073524	213.4
[M+NH4]+	453.114623	216.1
[M+K]+	474.043958	203.5
[M+H-H2O]+	418.078060	196.5
[M+HCOO]-	480.079001	215.4
[M+CH3COO]-	494.094651	213.1
[M+Na-2H]-	456.055466	201.2
[M]+	435.08025142	205.7
[M]-	435.08134858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.088076

204.4

[M+Na]+

458.070018

212.9

[M-H]-

434.073524

213.4

[M+NH4]+

453.114623

216.1

[M+K]+

474.043958

203.5

[M+H-H2O]+

418.078060

196.5

[M+HCOO]-

480.079001

215.4

[M+CH3COO]-

494.094651

213.1

[M+Na-2H]-

456.055466

201.2

[M]+

435.08025142

205.7

[M]-

435.08134858

205.7

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

107888-04-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe