PubChemLite - N-[4-[[(1s)-1-(4-chlorophenyl)ethyl]carbamothioylamino]phenyl]isoquinoline-1-carboxamide (C25H21ClN4OS)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=NC=CC4=CC=CC=C43

InChI

InChI=1S/C25H21ClN4OS/c1-16(17-6-8-19(26)9-7-17)28-25(32)30-21-12-10-20(11-13-21)29-24(31)23-22-5-3-2-4-18(22)14-15-27-23/h2-16H,1H3,(H,29,31)(H2,28,30,32)/t16-/m0/s1

InChIKey

VXJWWSSMBYLABN-INIZCTEOSA-N

Compound name

N-[4-[[(1S)-1-(4-chlorophenyl)ethyl]carbamothioylamino]phenyl]isoquinoline-1-carboxamide

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]+	461.11974	205.0
[M+Na]+	483.10168	210.1
[M-H]-	459.10518	213.2
[M+NH4]+	478.14628	213.0
[M+K]+	499.07562	201.8
[M+H-H2O]+	443.10972	195.4
[M+HCOO]-	505.11066	216.5
[M+CH3COO]-	519.12631	212.3
[M+Na-2H]-	481.08713	207.9
[M]+	460.11191	206.7
[M]-	460.11301	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.11974

205.0

[M+Na]+

483.10168

210.1

[M-H]-

459.10518

213.2

[M+NH4]+

478.14628

213.0

[M+K]+

499.07562

201.8

[M+H-H2O]+

443.10972

195.4

[M+HCOO]-

505.11066

216.5

[M+CH3COO]-

519.12631

212.3

[M+Na-2H]-

481.08713

207.9

[M]+

460.11191

206.7

[M]-

460.11301

206.7

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

N-[4-[[(1s)-1-(4-chlorophenyl)ethyl]carbamothioylamino]phenyl]isoquinoline-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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