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]+ 200.073976 147.6
[M+Na]+ 222.055918 155.3
[M-H]- 198.059424 147.6
[M+NH4]+ 217.100523 165.0
[M+K]+ 238.029858 153.5
[M+H-H2O]+ 182.063960 136.1
[M+HCOO]- 244.064901 159.6
[M+CH3COO]- 258.080551 193.3
[M+Na-2H]- 220.041366 147.3
[M]+ 199.06615142 145.2
[M]- 199.06724858 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.