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 157.7
[M+Na]+ 280.09777 164.6
[M-H]- 256.10127 162.1
[M+NH4]+ 275.14237 173.9
[M+K]+ 296.07171 163.1
[M+H-H2O]+ 240.10581 150.8
[M+HCOO]- 302.10675 175.9
[M+CH3COO]- 316.12240 197.4
[M+Na-2H]- 278.08322 159.9
[M]+ 257.10800 164.3
[M]- 257.10910 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.