CID 165756759

N-[2-({2-[2-(but-3-yn-1-yl)-1,3-dioxolan-2-yl]acetyl}sulfanyl)ethyl]acetamide

Structural Information

Molecular Formula
C13H19NO4S
SMILES
CC(=O)NCCSC(=O)CC1(OCCO1)CCC#C
InChI
InChI=1S/C13H19NO4S/c1-3-4-5-13(17-7-8-18-13)10-12(16)19-9-6-14-11(2)15/h1H,4-10H2,2H3,(H,14,15)
InChIKey
CQLAIXGTCQTSST-UHFFFAOYSA-N
Compound name
S-(2-acetamidoethyl) 2-(2-but-3-ynyl-1,3-dioxolan-2-yl)ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1035 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.110776 166.6
[M+Na]+ 308.092718 173.8
[M-H]- 284.096224 169.3
[M+NH4]+ 303.137323 181.6
[M+K]+ 324.066658 172.5
[M+H-H2O]+ 268.100760 155.3
[M+HCOO]- 330.101701 176.2
[M+CH3COO]- 344.117351 204.0
[M+Na-2H]- 306.078166 167.0
[M]+ 285.10295142 165.5
[M]- 285.10404858 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.