CID 9561005

Sri-224

Structural Information

Molecular Formula

C₁₀H₁₃N₃OS

SMILES

C/C(=N\NC(=S)N)/C1=CC=C(C=C1)OC

InChI

InChI=1S/C10H13N3OS/c1-7(12-13-10(11)15)8-3-5-9(14-2)6-4-8/h3-6H,1-2H3,(H3,11,13,15)/b12-7+

InChIKey

JPXKIPVPEBSPLT-KPKJPENVSA-N

Compound name

[(E)-1-(4-methoxyphenyl)ethylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 223.07793 Da
Monoisotopic Mass: 1.4
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]+	224.08521	149.1
[M+Na]+	246.06715	154.9
[M-H]-	222.07065	153.5
[M+NH4]+	241.11175	167.2
[M+K]+	262.04109	152.1
[M+H-H2O]+	206.07519	141.7
[M+HCOO]-	268.07613	170.1
[M+CH3COO]-	282.09178	196.7
[M+Na-2H]-	244.05260	151.1
[M]+	223.07738	148.9
[M]-	223.07848	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe