CID 2497542

2-{[(diethylcarbamoyl)methyl]sulfanyl}acetic acid

Structural Information

Molecular Formula
C8H15NO3S
SMILES
CCN(CC)C(=O)CSCC(=O)O
InChI
InChI=1S/C8H15NO3S/c1-3-9(4-2)7(10)5-13-6-8(11)12/h3-6H2,1-2H3,(H,11,12)
InChIKey
UKRHCWRIDHGXGJ-UHFFFAOYSA-N
Compound name
2-[2-(diethylamino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.07727 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08455 146.3
[M+Na]+ 228.06649 151.3
[M-H]- 204.06999 146.3
[M+NH4]+ 223.11109 165.2
[M+K]+ 244.04043 150.9
[M+H-H2O]+ 188.07453 140.4
[M+HCOO]- 250.07547 162.9
[M+CH3COO]- 264.09112 187.8
[M+Na-2H]- 226.05194 145.8
[M]+ 205.07672 150.4
[M]- 205.07782 150.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.