CID 511613

662167-04-6

Structural Information

Molecular Formula
C14H26N2O2S2
SMILES
CCCCCCCCN1CN(CSC1=S)CCC(=O)O
InChI
InChI=1S/C14H26N2O2S2/c1-2-3-4-5-6-7-9-16-11-15(10-8-13(17)18)12-20-14(16)19/h2-12H2,1H3,(H,17,18)
InChIKey
XLCZYXCFZQOXAR-UHFFFAOYSA-N
Compound name
3-(5-octyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.1436 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15088 171.8
[M+Na]+ 341.13282 175.4
[M-H]- 317.13632 169.3
[M+NH4]+ 336.17742 183.6
[M+K]+ 357.10676 169.6
[M+H-H2O]+ 301.14086 164.5
[M+HCOO]- 363.14180 175.3
[M+CH3COO]- 377.15745 203.8
[M+Na-2H]- 339.11827 167.0
[M]+ 318.14305 172.9
[M]- 318.14415 172.9
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.