CID 2760810

206762-46-1

Structural Information

Molecular Formula

C₁₀H₁₅N₃O₃S

SMILES

COC1=CC(=CC(=C1OC)OC)NC(=S)NN

InChI

InChI=1S/C10H15N3O3S/c1-14-7-4-6(12-10(17)13-11)5-8(15-2)9(7)16-3/h4-5H,11H2,1-3H3,(H2,12,13,17)

InChIKey

XNRLYRGZEKWEMJ-UHFFFAOYSA-N

Compound name

1-amino-3-(3,4,5-trimethoxyphenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 257.0834 Da
Monoisotopic Mass: 0.7
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]+	258.09068	155.2
[M+Na]+	280.07262	161.8
[M-H]-	256.07612	158.6
[M+NH4]+	275.11722	171.7
[M+K]+	296.04656	159.4
[M+H-H2O]+	240.08066	147.8
[M+HCOO]-	302.08160	175.8
[M+CH3COO]-	316.09725	201.1
[M+Na-2H]-	278.05807	156.8
[M]+	257.08285	158.0
[M]-	257.08395	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe