CID 165772587

N-[2-(pent-4-ynoylsulfanyl)ethyl]acetamide

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC(=O)NCCSC(=O)CCC#C
InChI
InChI=1S/C9H13NO2S/c1-3-4-5-9(12)13-7-6-10-8(2)11/h1H,4-7H2,2H3,(H,10,11)
InChIKey
XJICBYQKLBAAPU-UHFFFAOYSA-N
Compound name
S-(2-acetamidoethyl) pent-4-ynethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0667 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 147.6
[M+Na]+ 222.05592 155.3
[M-H]- 198.05942 147.6
[M+NH4]+ 217.10052 165.0
[M+K]+ 238.02986 153.5
[M+H-H2O]+ 182.06396 136.1
[M+HCOO]- 244.06490 159.6
[M+CH3COO]- 258.08055 193.3
[M+Na-2H]- 220.04137 147.3
[M]+ 199.06615 145.2
[M]- 199.06725 145.2
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.