PubChemLite - 3-(2-(2-dimethylaminoacetamido)-4-n-propylthio-phenyl)-2-methoxycarbonyliminothiazolidin-4-one (C18H24N4O4S2)

Structural Information

Molecular Formula

SMILES

CCCSC1=CC(=C(C=C1)N\2C(=O)CS/C2=N\C(=O)OC)NC(=O)CN(C)C

InChI

InChI=1S/C18H24N4O4S2/c1-5-8-27-12-6-7-14(13(9-12)19-15(23)10-21(2)3)22-16(24)11-28-17(22)20-18(25)26-4/h6-7,9H,5,8,10-11H2,1-4H3,(H,19,23)/b20-17-

InChIKey

XZZAFKLAZKBGFW-JZJYNLBNSA-N

Compound name

methyl (NZ)-N-[3-[2-[[2-(dimethylamino)acetyl]amino]-4-propylsulfanylphenyl]-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]+	425.13118	199.6
[M+Na]+	447.11312	203.6
[M-H]-	423.11662	206.5
[M+NH4]+	442.15772	211.1
[M+K]+	463.08706	200.0
[M+H-H2O]+	407.12116	190.9
[M+HCOO]-	469.12210	212.4
[M+CH3COO]-	483.13775	234.4
[M+Na-2H]-	445.09857	195.4
[M]+	424.12335	205.4
[M]-	424.12445	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13118

199.6

[M+Na]+

447.11312

203.6

[M-H]-

423.11662

206.5

[M+NH4]+

442.15772

211.1

[M+K]+

463.08706

200.0

[M+H-H2O]+

407.12116

190.9

[M+HCOO]-

469.12210

212.4

[M+CH3COO]-

483.13775

234.4

[M+Na-2H]-

445.09857

195.4

[M]+

424.12335

205.4

[M]-

424.12445

205.4

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

3-(2-(2-dimethylaminoacetamido)-4-n-propylthio-phenyl)-2-methoxycarbonyliminothiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe