CID 154699712

Ns00117453

Structural Information

Molecular Formula
C16H16N2O2S
SMILES
C[C@@H](C#CC1=CC=C(S1)CC2=CC=CC=C2)N(C(=O)N)O
InChI
InChI=1S/C16H16N2O2S/c1-12(18(20)16(17)19)7-8-14-9-10-15(21-14)11-13-5-3-2-4-6-13/h2-6,9-10,12,20H,11H2,1H3,(H2,17,19)/t12-/m0/s1
InChIKey
JONJCOZHGBDTBN-LBPRGKRZSA-N
Compound name
1-[(2S)-4-(5-benzylthiophen-2-yl)but-3-yn-2-yl]-1-hydroxyurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.09326 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10054 182.8
[M+Na]+ 323.08248 190.6
[M-H]- 299.08598 186.9
[M+NH4]+ 318.12708 197.1
[M+K]+ 339.05642 185.1
[M+H-H2O]+ 283.09052 169.2
[M+HCOO]- 345.09146 195.2
[M+CH3COO]- 359.10711 209.9
[M+Na-2H]- 321.06793 179.0
[M]+ 300.09271 177.3
[M]- 300.09381 177.3
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.