CID 2305074

3-amino-1-(3,4-dimethoxyphenyl)thiourea

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
COC1=C(C=C(C=C1)NC(=S)NN)OC
InChI
InChI=1S/C9H13N3O2S/c1-13-7-4-3-6(5-8(7)14-2)11-9(15)12-10/h3-5H,10H2,1-2H3,(H2,11,12,15)
InChIKey
CKPPASSKOHRKQO-UHFFFAOYSA-N
Compound name
1-amino-3-(3,4-dimethoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

227.07285 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.080126 147.7
[M+Na]+ 250.062068 154.2
[M-H]- 226.065574 151.1
[M+NH4]+ 245.106673 165.3
[M+K]+ 266.036008 151.4
[M+H-H2O]+ 210.070110 140.6
[M+HCOO]- 272.071051 168.6
[M+CH3COO]- 286.086701 194.6
[M+Na-2H]- 248.047516 150.3
[M]+ 227.07230142 148.4
[M]- 227.07339858 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe