CID 154699663

Ns00117410

Structural Information

Molecular Formula
C16H16N2O2S
SMILES
CC(C#CC1=CC=C(S1)C(C2=CC=CC=C2)O)NC(=O)N
InChI
InChI=1S/C16H16N2O2S/c1-11(18-16(17)20)7-8-13-9-10-14(21-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19H,1H3,(H3,17,18,20)
InChIKey
HXOAUZPJYPAHKC-UHFFFAOYSA-N
Compound name
4-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]but-3-yn-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09326 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10054 183.5
[M+Na]+ 323.08248 190.8
[M-H]- 299.08598 186.3
[M+NH4]+ 318.12708 197.1
[M+K]+ 339.05642 184.7
[M+H-H2O]+ 283.09052 170.2
[M+HCOO]- 345.09146 194.5
[M+CH3COO]- 359.10711 207.8
[M+Na-2H]- 321.06793 179.3
[M]+ 300.09271 176.4
[M]- 300.09381 176.4
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.