CID 3033574

Barbituric acid, 5-hydroxy-5-thiosemicarbazide, hydrate

Structural Information

Molecular Formula
C5H7N5O4S
SMILES
C1(=O)C(C(=O)NC(=O)N1)(NNC(=S)N)O
InChI
InChI=1S/C5H7N5O4S/c6-3(15)9-10-5(14)1(11)7-4(13)8-2(5)12/h10,14H,(H3,6,9,15)(H2,7,8,11,12,13)
InChIKey
GOHDTOFXBVDEDM-UHFFFAOYSA-N
Compound name
[(5-hydroxy-2,4,6-trioxo-1,3-diazinan-5-yl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.02188 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02916 144.4
[M+Na]+ 256.01110 150.3
[M-H]- 232.01460 140.7
[M+NH4]+ 251.05570 158.3
[M+K]+ 271.98504 146.0
[M+H-H2O]+ 216.01914 138.9
[M+HCOO]- 278.02008 156.1
[M+CH3COO]- 292.03573 186.7
[M+Na-2H]- 253.99655 146.6
[M]+ 233.02133 136.7
[M]- 233.02243 136.7
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.