PubChemLite - 63753-46-8 (C22H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N\3C(=O)CS/C3=N\C(=O)OC

InChI

InChI=1S/C22H24N4O4S2/c1-25(2)12-11-19(27)23-17-13-16(32-15-7-5-4-6-8-15)9-10-18(17)26-20(28)14-31-21(26)24-22(29)30-3/h4-10,13H,11-12,14H2,1-3H3,(H,23,27)/b24-21-

InChIKey

LXQCWANRTKMRCB-FLFQWRMESA-N

Compound name

methyl (NZ)-N-[3-[2-[3-(dimethylamino)propanoylamino]-4-phenylsulfanylphenyl]-4-oxo-1,3-thiazolidin-2-ylidene]carbamate

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]+	473.13118	211.7
[M+Na]+	495.11312	215.5
[M-H]-	471.11662	221.6
[M+NH4]+	490.15772	220.8
[M+K]+	511.08706	210.8
[M+H-H2O]+	455.12116	202.2
[M+HCOO]-	517.12210	225.0
[M+CH3COO]-	531.13775	241.9
[M+Na-2H]-	493.09857	208.5
[M]+	472.12335	216.5
[M]-	472.12445	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13118

211.7

[M+Na]+

495.11312

215.5

[M-H]-

471.11662

221.6

[M+NH4]+

490.15772

220.8

[M+K]+

511.08706

210.8

[M+H-H2O]+

455.12116

202.2

[M+HCOO]-

517.12210

225.0

[M+CH3COO]-

531.13775

241.9

[M+Na-2H]-

493.09857

208.5

[M]+

472.12335

216.5

[M]-

472.12445

216.5

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

63753-46-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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