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
2
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]+ 317.095446 187.1
[M+Na]+ 339.077388 193.8
[M-H]- 315.080894 190.0
[M+NH4]+ 334.121993 199.9
[M+K]+ 355.051328 189.0
[M+H-H2O]+ 299.085430 173.8
[M+HCOO]- 361.086371 197.4
[M+CH3COO]- 375.102021 210.6
[M+Na-2H]- 337.062836 182.0
[M]+ 316.08762142 180.7
[M]- 316.08871858 180.7
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.