CID 5275457

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

Structural Information

Molecular Formula
C13H22N4O2S4
SMILES
CCN1CN(C(=S)SC1)CC(C(=O)O)N2CN(CSC2=S)CC
InChI
InChI=1S/C13H22N4O2S4/c1-3-14-6-16(12(20)22-8-14)5-10(11(18)19)17-7-15(4-2)9-23-13(17)21/h10H,3-9H2,1-2H3,(H,18,19)
InChIKey
PEPVTGHTKFQCOS-UHFFFAOYSA-N
Compound name
2,3-bis(5-ethyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.06256 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06984 178.5
[M+Na]+ 417.05178 182.0
[M-H]- 393.05528 174.2
[M+NH4]+ 412.09638 183.8
[M+K]+ 433.02572 171.9
[M+H-H2O]+ 377.05982 172.4
[M+HCOO]- 439.06076 166.0
[M+CH3COO]- 453.07641 216.0
[M+Na-2H]- 415.03723 173.0
[M]+ 394.06201 171.2
[M]- 394.06311 171.2
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.