PubChemLite - 765913-12-0 (C23H21Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)/C=N/NC(=S)NC2=CC(=CC=C2)Cl)OCC3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H21Cl2N3O2S/c1-2-29-22-12-17(8-11-21(22)30-15-16-6-9-18(24)10-7-16)14-26-28-23(31)27-20-5-3-4-19(25)13-20/h3-14H,2,15H2,1H3,(H2,27,28,31)/b26-14+

InChIKey

DETCMXKCKLMBOA-VULFUBBASA-N

Compound name

1-(3-chlorophenyl)-3-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]thiourea

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]+	474.08043	210.3
[M+Na]+	496.06237	217.0
[M-H]-	472.06587	220.1
[M+NH4]+	491.10697	220.0
[M+K]+	512.03631	208.7
[M+H-H2O]+	456.07041	201.5
[M+HCOO]-	518.07135	222.5
[M+CH3COO]-	532.08700	238.8
[M+Na-2H]-	494.04782	210.8
[M]+	473.07260	217.8
[M]-	473.07370	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.08043

210.3

[M+Na]+

496.06237

217.0

[M-H]-

472.06587

220.1

[M+NH4]+

491.10697

220.0

[M+K]+

512.03631

208.7

[M+H-H2O]+

456.07041

201.5

[M+HCOO]-

518.07135

222.5

[M+CH3COO]-

532.08700

238.8

[M+Na-2H]-

494.04782

210.8

[M]+

473.07260

217.8

[M]-

473.07370

217.8

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

765913-12-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe