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

13
Patents

227.07285 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08013 147.7
[M+Na]+ 250.06207 154.2
[M-H]- 226.06557 151.1
[M+NH4]+ 245.10667 165.3
[M+K]+ 266.03601 151.4
[M+H-H2O]+ 210.07011 140.6
[M+HCOO]- 272.07105 168.6
[M+CH3COO]- 286.08670 194.6
[M+Na-2H]- 248.04752 150.3
[M]+ 227.07230 148.4
[M]- 227.07340 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