CID 333554

Nsc335673

Structural Information

Molecular Formula
C14H16N4O6S
SMILES
CN1C(=O)C(C(=O)N(C1=O)C)(NC2=CC=C(C=C2)[N+](=O)[O-])SCCO
InChI
InChI=1S/C14H16N4O6S/c1-16-11(20)14(25-8-7-19,12(21)17(2)13(16)22)15-9-3-5-10(6-4-9)18(23)24/h3-6,15,19H,7-8H2,1-2H3
InChIKey
MWOMTELXHKEHDM-UHFFFAOYSA-N
Compound name
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-5-(4-nitroanilino)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.07904 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.08632 177.0
[M+Na]+ 391.06826 182.9
[M-H]- 367.07176 179.7
[M+NH4]+ 386.11286 187.0
[M+K]+ 407.04220 174.7
[M+H-H2O]+ 351.07630 173.7
[M+HCOO]- 413.07724 190.7
[M+CH3COO]- 427.09289 208.6
[M+Na-2H]- 389.05371 180.7
[M]+ 368.07849 176.6
[M]- 368.07959 176.6
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.