CID 135783088

Acetyldialuric acid thiosemicarbazone

Structural Information

Molecular Formula
C7H9N5O4S
SMILES
CC(=O)OC1C(=O)NC(=NNC(=S)N)NC1=O
InChI
InChI=1S/C7H9N5O4S/c1-2(13)16-3-4(14)9-7(10-5(3)15)12-11-6(8)17/h3H,1H3,(H3,8,11,17)(H2,9,10,12,14,15)
InChIKey
RFLHLKSPFMHHMA-UHFFFAOYSA-N
Compound name
[2-(carbamothioylhydrazinylidene)-4,6-dioxo-1,3-diazinan-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.03754 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04482 153.9
[M+Na]+ 282.02676 159.2
[M-H]- 258.03026 152.8
[M+NH4]+ 277.07136 166.3
[M+K]+ 298.00070 155.7
[M+H-H2O]+ 242.03480 146.5
[M+HCOO]- 304.03574 167.3
[M+CH3COO]- 318.05139 196.2
[M+Na-2H]- 280.01221 153.3
[M]+ 259.03699 148.7
[M]- 259.03809 148.7
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.