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]+ 192.05899 149.3
[M+Na]+ 214.04093 157.9
[M-H]- 190.04443 151.4
[M+NH4]+ 209.08553 166.1
[M+K]+ 230.01487 153.5
[M+H-H2O]+ 174.04897 137.0
[M+HCOO]- 236.04991 163.9
[M+CH3COO]- 250.06556 194.9
[M+Na-2H]- 212.02638 150.9
[M]+ 191.05116 141.1
[M]- 191.05226 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.