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 187.1
[M+Na]+ 339.07739 193.8
[M-H]- 315.08089 190.0
[M+NH4]+ 334.12199 199.9
[M+K]+ 355.05133 189.0
[M+H-H2O]+ 299.08543 173.8
[M+HCOO]- 361.08637 197.4
[M+CH3COO]- 375.10202 210.6
[M+Na-2H]- 337.06284 182.0
[M]+ 316.08762 180.7
[M]- 316.08872 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.