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]+ 258.115826 157.7
[M+Na]+ 280.097768 164.6
[M-H]- 256.101274 162.1
[M+NH4]+ 275.142373 173.9
[M+K]+ 296.071708 163.1
[M+H-H2O]+ 240.105810 150.8
[M+HCOO]- 302.106751 175.9
[M+CH3COO]- 316.122401 197.4
[M+Na-2H]- 278.083216 159.9
[M]+ 257.10800142 164.3
[M]- 257.10909858 164.3
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.