PubChemLite - 314770-06-4 (C22H25ClN4S)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C\C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H25ClN4S/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(24-13-25-21(19)28-18)27-26-12-14-5-8-16(23)9-6-14/h5-6,8-9,12-13,15H,4,7,10-11H2,1-3H3,(H,24,25,27)/b26-12-

InChIKey

WWNJLRCVXBUHSD-ZRGSRPPYSA-N

Compound name

N-[(Z)-(4-chlorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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]+	413.15611	200.3
[M+Na]+	435.13805	209.3
[M-H]-	411.14155	207.2
[M+NH4]+	430.18265	214.1
[M+K]+	451.11199	201.2
[M+H-H2O]+	395.14609	191.7
[M+HCOO]-	457.14703	210.8
[M+CH3COO]-	471.16268	209.5
[M+Na-2H]-	433.12350	203.2
[M]+	412.14828	205.5
[M]-	412.14938	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15611

200.3

[M+Na]+

435.13805

209.3

[M-H]-

411.14155

207.2

[M+NH4]+

430.18265

214.1

[M+K]+

451.11199

201.2

[M+H-H2O]+

395.14609

191.7

[M+HCOO]-

457.14703

210.8

[M+CH3COO]-

471.16268

209.5

[M+Na-2H]-

433.12350

203.2

[M]+

412.14828

205.5

[M]-

412.14938

205.5

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

314770-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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