CID 5275458

2,3-bis(5-propyl-2-thioxo-1,3,5-thiadiazinan-3-yl)propanoic acid

Structural Information

Molecular Formula
C15H26N4O2S4
SMILES
CCCN1CN(C(=S)SC1)CC(C(=O)O)N2CN(CSC2=S)CCC
InChI
InChI=1S/C15H26N4O2S4/c1-3-5-16-8-18(14(22)24-10-16)7-12(13(20)21)19-9-17(6-4-2)11-25-15(19)23/h12H,3-11H2,1-2H3,(H,20,21)
InChIKey
BWOKBJGOHFHYHC-UHFFFAOYSA-N
Compound name
2,3-bis(5-propyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.09387 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10115 184.8
[M+Na]+ 445.08309 187.4
[M-H]- 421.08659 180.1
[M+NH4]+ 440.12769 189.1
[M+K]+ 461.05703 176.9
[M+H-H2O]+ 405.09113 178.4
[M+HCOO]- 467.09207 171.8
[M+CH3COO]- 481.10772 221.2
[M+Na-2H]- 443.06854 178.8
[M]+ 422.09332 178.1
[M]- 422.09442 178.1
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.