CID 427644

Murexide monohydrate

Structural Information

Molecular Formula
C8H5N5O6
SMILES
C1(C(=O)NC(=O)NC1=O)N=C2C(=O)NC(=O)NC2=O
InChI
InChI=1S/C8H5N5O6/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17/h1H,(H2,10,11,14,15,18)(H2,12,13,16,17,19)
InChIKey
VQTZGUYEOZNKQH-UHFFFAOYSA-N
Compound name
5-[(2,4,6-trioxo-1,3-diazinan-5-yl)imino]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

115
Patents

267.024 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.03128 158.8
[M+Na]+ 290.01322 166.6
[M-H]- 266.01672 156.4
[M+NH4]+ 285.05782 167.0
[M+K]+ 305.98716 161.2
[M+H-H2O]+ 250.02126 150.5
[M+HCOO]- 312.02220 169.8
[M+CH3COO]- 326.03785 191.4
[M+Na-2H]- 287.99867 158.9
[M]+ 267.02345 149.3
[M]- 267.02455 149.3
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

patents stripe