CID 114069

Usaf in-14

Structural Information

Molecular Formula
C12H19NO3S
SMILES
CCN(CC)CCSCC1=CC(=O)C(=CO1)O
InChI
InChI=1S/C12H19NO3S/c1-3-13(4-2)5-6-17-9-10-7-11(14)12(15)8-16-10/h7-8,15H,3-6,9H2,1-2H3
InChIKey
XSVJWJUPFVATOX-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)ethylsulfanylmethyl]-5-hydroxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.10855 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11583 158.4
[M+Na]+ 280.09777 169.2
[M+NH4]+ 275.14237 165.7
[M+K]+ 296.07171 161.7
[M-H]- 256.10127 161.5
[M+Na-2H]- 278.08322 162.5
[M]+ 257.10800 161.2
[M]- 257.10910 161.2
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.