CID 5331382

20718-93-8

Structural Information

Molecular Formula

C₁₁H₁₅N₃OS

SMILES

CC(C)OC1=CC=C(C=C1)/C=N/NC(=S)N

InChI

InChI=1S/C11H15N3OS/c1-8(2)15-10-5-3-9(4-6-10)7-13-14-11(12)16/h3-8H,1-2H3,(H3,12,14,16)/b13-7+

InChIKey

VSHYCEDNTUAAAQ-NTUHNPAUSA-N

Compound name

[(E)-(4-propan-2-yloxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 237.09358 Da
Monoisotopic Mass: 2.6
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]+	238.10086	153.5
[M+Na]+	260.08280	158.8
[M-H]-	236.08630	157.7
[M+NH4]+	255.12740	171.1
[M+K]+	276.05674	155.8
[M+H-H2O]+	220.09084	145.9
[M+HCOO]-	282.09178	174.1
[M+CH3COO]-	296.10743	199.7
[M+Na-2H]-	258.06825	155.0
[M]+	237.09303	153.6
[M]-	237.09413	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.