CID 9561050

5423-19-8

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₂S

SMILES

CCOC1=C(C=C(C=C1)/C=N/NC(=S)N)OCC

InChI

InChI=1S/C12H17N3O2S/c1-3-16-10-6-5-9(7-11(10)17-4-2)8-14-15-12(13)18/h5-8H,3-4H2,1-2H3,(H3,13,15,18)/b14-8+

InChIKey

OUXQTWIJHVCNKL-RIYZIHGNSA-N

Compound name

[(E)-(3,4-diethoxyphenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 267.10416 Da
Monoisotopic Mass: 2.1
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]+	268.111436	160.1
[M+Na]+	290.093378	166.0
[M-H]-	266.096884	164.3
[M+NH4]+	285.137983	176.7
[M+K]+	306.067318	162.7
[M+H-H2O]+	250.101420	152.2
[M+HCOO]-	312.102361	181.7
[M+CH3COO]-	326.118011	205.2
[M+Na-2H]-	288.078826	161.7
[M]+	267.10361142	163.0
[M]-	267.10470858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.