CID 3041121

Brn 1376885

Structural Information

Molecular Formula
C14H25NOS2
SMILES
CN(C)CC1CSC(S1)C2CCCCCCC2=O
InChI
InChI=1S/C14H25NOS2/c1-15(2)9-11-10-17-14(18-11)12-7-5-3-4-6-8-13(12)16/h11-12,14H,3-10H2,1-2H3
InChIKey
QOPGWGJAAZQVSB-UHFFFAOYSA-N
Compound name
2-[4-[(dimethylamino)methyl]-1,3-dithiolan-2-yl]cyclooctan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.13776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.14504 163.5
[M+Na]+ 310.12698 166.8
[M-H]- 286.13048 166.5
[M+NH4]+ 305.17158 171.8
[M+K]+ 326.10092 166.4
[M+H-H2O]+ 270.13502 159.7
[M+HCOO]- 332.13596 167.5
[M+CH3COO]- 346.15161 230.9
[M+Na-2H]- 308.11243 159.1
[M]+ 287.13721 162.2
[M]- 287.13831 162.2
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.