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]+ 286.11078 166.6
[M+Na]+ 308.09272 173.8
[M-H]- 284.09622 169.3
[M+NH4]+ 303.13732 181.6
[M+K]+ 324.06666 172.5
[M+H-H2O]+ 268.10076 155.3
[M+HCOO]- 330.10170 176.2
[M+CH3COO]- 344.11735 204.0
[M+Na-2H]- 306.07817 167.0
[M]+ 285.10295 165.5
[M]- 285.10405 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.