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 145.0
[M+Na]+ 199.03004 154.5
[M-H]- 175.03354 147.3
[M+NH4]+ 194.07464 162.7
[M+K]+ 215.00398 149.9
[M+H-H2O]+ 159.03808 133.1
[M+HCOO]- 221.03902 158.9
[M+CH3COO]- 235.05467 190.9
[M+Na-2H]- 197.01549 146.3
[M]+ 176.04027 137.6
[M]- 176.04137 137.6
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.