CID 10935915

Chembl1814828

Structural Information

Molecular Formula
C16H27NO3S
SMILES
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChI
InChI=1S/C16H27NO3S/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1
InChIKey
DTKPMZLHSRTKNJ-AWEZNQCLSA-N
Compound name
3-oxo-N-[(3S)-2-oxothiolan-3-yl]dodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

313.17117 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17845 179.3
[M+Na]+ 336.16039 181.8
[M-H]- 312.16389 181.1
[M+NH4]+ 331.20499 195.6
[M+K]+ 352.13433 178.5
[M+H-H2O]+ 296.16843 172.4
[M+HCOO]- 358.16937 194.1
[M+CH3COO]- 372.18502 207.3
[M+Na-2H]- 334.14584 174.3
[M]+ 313.17062 182.3
[M]- 313.17172 182.3
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

patents stripe