CID 154699776

Ns00117511

Structural Information

Molecular Formula
C16H16N2O3S
SMILES
CC(C#CC1=CC=C(S1)C(C2=CC=CC=C2)O)N(C(=O)N)O
InChI
InChI=1S/C16H16N2O3S/c1-11(18(21)16(17)20)7-8-13-9-10-14(22-13)15(19)12-5-3-2-4-6-12/h2-6,9-11,15,19,21H,1H3,(H2,17,20)
InChIKey
LWZNUUHYKJKYDV-UHFFFAOYSA-N
Compound name
1-hydroxy-1-[4-[5-[hydroxy(phenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.08817 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09545 169.2
[M+Na]+ 339.07739 176.5
[M+NH4]+ 334.12199 171.9
[M+K]+ 355.05133 170.0
[M-H]- 315.08089 163.2
[M+Na-2H]- 337.06284 170.5
[M]+ 316.08762 167.7
[M]- 316.08872 167.7
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.