PubChemLite - Thiourea, n,n''-1,2-ethanediylbis[n-[1-(hydroxymethyl)propyl]-n'-phenyl-, d- (C24H34N4O2S2)

Structural Information

Molecular Formula

SMILES

CCC(CO)N(CCN(C(CC)CO)C(=S)NC1=CC=CC=C1)C(=S)NC2=CC=CC=C2

InChI

InChI=1S/C24H34N4O2S2/c1-3-21(17-29)27(23(31)25-19-11-7-5-8-12-19)15-16-28(22(4-2)18-30)24(32)26-20-13-9-6-10-14-20/h5-14,21-22,29-30H,3-4,15-18H2,1-2H3,(H,25,31)(H,26,32)

InChIKey

YFWUFDIRLZDHDJ-UHFFFAOYSA-N

Compound name

1-(1-hydroxybutan-2-yl)-1-[2-[1-hydroxybutan-2-yl(phenylcarbamothioyl)amino]ethyl]-3-phenylthiourea

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]+	475.21958	211.9
[M+Na]+	497.20152	209.0
[M-H]-	473.20502	214.9
[M+NH4]+	492.24612	217.9
[M+K]+	513.17546	203.7
[M+H-H2O]+	457.20956	201.7
[M+HCOO]-	519.21050	220.1
[M+CH3COO]-	533.22615	243.9
[M+Na-2H]-	495.18697	208.8
[M]+	474.21175	211.9
[M]-	474.21285	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.21958

211.9

[M+Na]+

497.20152

209.0

[M-H]-

473.20502

214.9

[M+NH4]+

492.24612

217.9

[M+K]+

513.17546

203.7

[M+H-H2O]+

457.20956

201.7

[M+HCOO]-

519.21050

220.1

[M+CH3COO]-

533.22615

243.9

[M+Na-2H]-

495.18697

208.8

[M]+

474.21175

211.9

[M]-

474.21285

211.9

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

Thiourea, n,n''-1,2-ethanediylbis[n-[1-(hydroxymethyl)propyl]-n'-phenyl-, d-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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