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]+ 177.048096 145.0
[M+Na]+ 199.030038 154.5
[M-H]- 175.033544 147.3
[M+NH4]+ 194.074643 162.7
[M+K]+ 215.003978 149.9
[M+H-H2O]+ 159.038080 133.1
[M+HCOO]- 221.039021 158.9
[M+CH3COO]- 235.054671 190.9
[M+Na-2H]- 197.015486 146.3
[M]+ 176.04027142 137.6
[M]- 176.04136858 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

literature stripe

Patent stripe

No patent data available for this compound.