CID 420628

6-azauracil-5-isothiouronium hydrobromide

Structural Information

Molecular Formula
C4H5N5O2S
SMILES
C1(=O)C(=NNC(=O)N1)SC(=N)N
InChI
InChI=1S/C4H5N5O2S/c5-3(6)12-2-1(10)7-4(11)9-8-2/h(H3,5,6)(H2,7,9,10,11)
InChIKey
NQAGHJCOWSORTA-UHFFFAOYSA-N
Compound name
(3,5-dioxo-2H-1,2,4-triazin-6-yl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.0164 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.02368 135.4
[M+Na]+ 210.00562 145.0
[M-H]- 186.00912 133.0
[M+NH4]+ 205.05022 149.6
[M+K]+ 225.97956 139.6
[M+H-H2O]+ 170.01366 128.4
[M+HCOO]- 232.01460 150.6
[M+CH3COO]- 246.03025 177.3
[M+Na-2H]- 207.99107 139.2
[M]+ 187.01585 131.6
[M]- 187.01695 131.6
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.