PubChemLite - Schembl6818980 (C23H30ClN5O2S)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C)Cl

InChI

InChI=1S/C23H30ClN5O2S/c1-4-12-29(13-5-2)15-22(31)28-21-11-10-19(14-20(21)24)27-23(32)26-18-8-6-17(7-9-18)25-16(3)30/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,30)(H,28,31)(H2,26,27,32)

InChIKey

JVMFXNLWELAOIC-UHFFFAOYSA-N

Compound name

N-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenyl]-2-(dipropylamino)acetamide

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]+	476.18816	216.5
[M+Na]+	498.17010	218.1
[M-H]-	474.17360	223.1
[M+NH4]+	493.21470	224.7
[M+K]+	514.14404	212.5
[M+H-H2O]+	458.17814	207.2
[M+HCOO]-	520.17908	231.3
[M+CH3COO]-	534.19473	249.8
[M+Na-2H]-	496.15555	214.0
[M]+	475.18033	220.6
[M]-	475.18143	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.18816

216.5

[M+Na]+

498.17010

218.1

[M-H]-

474.17360

223.1

[M+NH4]+

493.21470

224.7

[M+K]+

514.14404

212.5

[M+H-H2O]+

458.17814

207.2

[M+HCOO]-

520.17908

231.3

[M+CH3COO]-

534.19473

249.8

[M+Na-2H]-

496.15555

214.0

[M]+

475.18033

220.6

[M]-

475.18143

220.6

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

Schembl6818980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe