CID 5275459

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

Structural Information

Molecular Formula
C17H30N4O2S4
SMILES
CCCCN1CN(C(=S)SC1)CC(C(=O)O)N2CN(CSC2=S)CCCC
InChI
InChI=1S/C17H30N4O2S4/c1-3-5-7-18-10-20(16(24)26-12-18)9-14(15(22)23)21-11-19(8-6-4-2)13-27-17(21)25/h14H,3-13H2,1-2H3,(H,22,23)
InChIKey
QDJGXXVTASEIIQ-UHFFFAOYSA-N
Compound name
2,3-bis(5-butyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.12515 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.13243 191.0
[M+Na]+ 473.11437 192.7
[M-H]- 449.11787 185.9
[M+NH4]+ 468.15897 194.2
[M+K]+ 489.08831 181.9
[M+H-H2O]+ 433.12241 184.3
[M+HCOO]- 495.12335 177.5
[M+CH3COO]- 509.13900 226.3
[M+Na-2H]- 471.09982 184.5
[M]+ 450.12460 184.9
[M]- 450.12570 184.9
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.