CID 2732183

(3-ethynylphenyl)thiourea

Structural Information

Molecular Formula
C9H8N2S
SMILES
C#CC1=CC(=CC=C1)NC(=S)N
InChI
InChI=1S/C9H8N2S/c1-2-7-4-3-5-8(6-7)11-9(10)12/h1,3-6H,(H3,10,11,12)
InChIKey
CJLKRWCFKGBWFM-UHFFFAOYSA-N
Compound name
(3-ethynylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.04082 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04810 135.9
[M+Na]+ 199.03004 146.4
[M+NH4]+ 194.07464 141.0
[M+K]+ 215.00398 135.9
[M-H]- 175.03354 131.0
[M+Na-2H]- 197.01549 139.1
[M]+ 176.04027 135.4
[M]- 176.04137 135.4
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

No patent data available for this compound.