CID 198921

3512-32-1

Structural Information

Molecular Formula
C20H23NO3S
SMILES
CCN(CC)CC#CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C20H23NO3S/c1-3-21(4-2)14-8-9-15-24-19(22)20(23,18-13-10-16-25-18)17-11-6-5-7-12-17/h5-7,10-13,16,23H,3-4,14-15H2,1-2H3
InChIKey
YDVLSGWXSXZBLZ-UHFFFAOYSA-N
Compound name
4-(diethylamino)but-2-ynyl 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.13986 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14714 198.7
[M+Na]+ 380.12908 205.5
[M-H]- 356.13258 202.7
[M+NH4]+ 375.17368 211.4
[M+K]+ 396.10302 200.0
[M+H-H2O]+ 340.13712 185.0
[M+HCOO]- 402.13806 209.6
[M+CH3COO]- 416.15371 216.7
[M+Na-2H]- 378.11453 196.0
[M]+ 357.13931 197.1
[M]- 357.14041 197.1
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.