CID 708468

53068-24-9

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₂S

SMILES

COC1=C(C=C(C=C1)CCNC(=S)NN)OC

InChI

InChI=1S/C11H17N3O2S/c1-15-9-4-3-8(7-10(9)16-2)5-6-13-11(17)14-12/h3-4,7H,5-6,12H2,1-2H3,(H2,13,14,17)

InChIKey

QQXGPRQIXQPVTQ-UHFFFAOYSA-N

Compound name

1-amino-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.10414 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]+	256.111416	156.3
[M+Na]+	278.093358	161.9
[M-H]-	254.096864	159.3
[M+NH4]+	273.137963	172.8
[M+K]+	294.067298	158.7
[M+H-H2O]+	238.101400	148.8
[M+HCOO]-	300.102341	176.5
[M+CH3COO]-	314.117991	200.6
[M+Na-2H]-	276.078806	158.0
[M]+	255.10359142	157.7
[M]-	255.10468858	157.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.