CID 135450451

Nsc687813

Structural Information

Molecular Formula
C12H10N4O5S
SMILES
C1C(=O)NC(=NN2C(SCC2=O)C(=O)C3=CC=CO3)NC1=O
InChI
InChI=1S/C12H10N4O5S/c17-7-4-8(18)14-12(13-7)15-16-9(19)5-22-11(16)10(20)6-2-1-3-21-6/h1-3,11H,4-5H2,(H2,13,14,15,17,18)
InChIKey
IZEMAPASCCZASY-UHFFFAOYSA-N
Compound name
2-[[2-(furan-2-carbonyl)-4-oxo-1,3-thiazolidin-3-yl]imino]-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04448 171.3
[M+Na]+ 345.02642 178.0
[M-H]- 321.02992 177.0
[M+NH4]+ 340.07102 182.6
[M+K]+ 361.00036 175.0
[M+H-H2O]+ 305.03446 164.1
[M+HCOO]- 367.03540 183.0
[M+CH3COO]- 381.05105 200.7
[M+Na-2H]- 343.01187 167.2
[M]+ 322.03665 168.5
[M]- 322.03775 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.