CID 50989780

3-amino-1-(3-ethynylphenyl)thiourea

Structural Information

Molecular Formula
C9H9N3S
SMILES
C#CC1=CC(=CC=C1)NC(=S)NN
InChI
InChI=1S/C9H9N3S/c1-2-7-4-3-5-8(6-7)11-9(13)12-10/h1,3-6H,10H2,(H2,11,12,13)
InChIKey
PUYJWGMSDCPRPZ-UHFFFAOYSA-N
Compound name
1-amino-3-(3-ethynylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.05171 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.058986 149.3
[M+Na]+ 214.040928 157.9
[M-H]- 190.044434 151.4
[M+NH4]+ 209.085533 166.1
[M+K]+ 230.014868 153.5
[M+H-H2O]+ 174.048970 137.0
[M+HCOO]- 236.049911 163.9
[M+CH3COO]- 250.065561 194.9
[M+Na-2H]- 212.026376 150.9
[M]+ 191.05116142 141.1
[M]- 191.05225858 141.1
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

No patent data available for this compound.