CID 3001110

Pett cn deriv.

Structural Information

Molecular Formula

C₁₃H₁₂N₄S₂

SMILES

C1=CC=C(C=C1)CCNC(=S)NC2=NC(=CS2)C#N

InChI

InChI=1S/C13H12N4S2/c14-8-11-9-19-13(16-11)17-12(18)15-7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,15,16,17,18)

InChIKey

BZAWZCHHJAFXDY-UHFFFAOYSA-N

Compound name

1-(4-cyano-1,3-thiazol-2-yl)-3-(2-phenylethyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 288.05035 Da
Monoisotopic Mass: 2.9
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]+	289.05763	173.0
[M+Na]+	311.03957	182.6
[M-H]-	287.04307	177.6
[M+NH4]+	306.08417	187.6
[M+K]+	327.01351	176.4
[M+H-H2O]+	271.04761	158.8
[M+HCOO]-	333.04855	184.0
[M+CH3COO]-	347.06420	182.0
[M+Na-2H]-	309.02502	172.9
[M]+	288.04980	168.6
[M]-	288.05090	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe