CID 2803660

Mls000833793

Structural Information

Molecular Formula

C₁₂H₁₇ClN₄OS₂

SMILES

COCCCNC(=S)NNC(=S)NC1=CC(=CC=C1)Cl

InChI

InChI=1S/C12H17ClN4OS2/c1-18-7-3-6-14-11(19)16-17-12(20)15-10-5-2-4-9(13)8-10/h2,4-5,8H,3,6-7H2,1H3,(H2,14,16,19)(H2,15,17,20)

InChIKey

HJIRQKVLQQRQDC-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-(3-methoxypropylcarbamothioylamino)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 332.05322 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

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]+	333.060496	170.6
[M+Na]+	355.042438	174.5
[M-H]-	331.045944	172.9
[M+NH4]+	350.087043	184.5
[M+K]+	371.016378	167.2
[M+H-H2O]+	315.050480	163.7
[M+HCOO]-	377.051421	180.4
[M+CH3COO]-	391.067071	212.0
[M+Na-2H]-	353.027886	171.4
[M]+	332.05267142	171.7
[M]-	332.05376858	171.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.