CID 95209

2-(benzylthio)acetamide

Structural Information

Molecular Formula
C9H11NOS
SMILES
C1=CC=C(C=C1)CSCC(=O)N
InChI
InChI=1S/C9H11NOS/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,11)
InChIKey
SSAAMOPNNPAZDB-UHFFFAOYSA-N
Compound name
2-benzylsulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

181.05614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.063416 137.5
[M+Na]+ 204.045358 144.2
[M-H]- 180.048864 140.5
[M+NH4]+ 199.089963 157.2
[M+K]+ 220.019298 141.0
[M+H-H2O]+ 164.053400 131.3
[M+HCOO]- 226.054341 156.4
[M+CH3COO]- 240.069991 181.3
[M+Na-2H]- 202.030806 140.5
[M]+ 181.05559142 137.8
[M]- 181.05668858 137.8
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

patents stripe