CID 5275456

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

Structural Information

Molecular Formula
C11H18N4O2S4
SMILES
CN1CN(C(=S)SC1)CC(C(=O)O)N2CN(CSC2=S)C
InChI
InChI=1S/C11H18N4O2S4/c1-12-4-14(10(18)20-6-12)3-8(9(16)17)15-5-13(2)7-21-11(15)19/h8H,3-7H2,1-2H3,(H,16,17)
InChIKey
QQEODUYVSBRDAY-UHFFFAOYSA-N
Compound name
2,3-bis(5-methyl-2-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.03125 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.03853 172.1
[M+Na]+ 389.02047 176.5
[M-H]- 365.02397 168.2
[M+NH4]+ 384.06507 178.5
[M+K]+ 404.99441 166.7
[M+H-H2O]+ 349.02851 166.4
[M+HCOO]- 411.02945 160.2
[M+CH3COO]- 425.04510 210.7
[M+Na-2H]- 387.00592 167.2
[M]+ 366.03070 164.2
[M]- 366.03180 164.3
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.