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
2
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]+ 301.100536 182.8
[M+Na]+ 323.082478 190.6
[M-H]- 299.085984 186.9
[M+NH4]+ 318.127083 197.1
[M+K]+ 339.056418 185.1
[M+H-H2O]+ 283.090520 169.2
[M+HCOO]- 345.091461 195.2
[M+CH3COO]- 359.107111 209.9
[M+Na-2H]- 321.067926 179.0
[M]+ 300.09271142 177.3
[M]- 300.09380858 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.