CID 52540

73806-70-9

Structural Information

Molecular Formula
C12H23NO2S2
SMILES
CCN(CC)C(=S)SCCCCCCC(=O)O
InChI
InChI=1S/C12H23NO2S2/c1-3-13(4-2)12(16)17-10-8-6-5-7-9-11(14)15/h3-10H2,1-2H3,(H,14,15)
InChIKey
PPXRYGKVZOEKPA-UHFFFAOYSA-N
Compound name
7-(diethylcarbamothioylsulfanyl)heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.11703 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12431 165.3
[M+Na]+ 300.10625 168.3
[M-H]- 276.10975 164.0
[M+NH4]+ 295.15085 181.3
[M+K]+ 316.08019 164.6
[M+H-H2O]+ 260.11429 158.4
[M+HCOO]- 322.11523 174.1
[M+CH3COO]- 336.13088 201.6
[M+Na-2H]- 298.09170 161.0
[M]+ 277.11648 169.8
[M]- 277.11758 169.8
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

No patent data available for this compound.