CID 25141043

3-methyl-4-amino-6-(2-hydroxymuconate)-1,2,4-triazin-5(4h)one

Structural Information

Molecular Formula
C10H10N4O5
SMILES
CC1=NN=C(C(=O)N1N)C(=CC=CC(=O)C(=O)O)O
InChI
InChI=1S/C10H10N4O5/c1-5-12-13-8(9(17)14(5)11)6(15)3-2-4-7(16)10(18)19/h2-4,15H,11H2,1H3,(H,18,19)
InChIKey
GLQMNSBSRSJKEY-UHFFFAOYSA-N
Compound name
6-(4-amino-3-methyl-5-oxo-1,2,4-triazin-6-yl)-6-hydroxy-2-oxohexa-3,5-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.06512 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.07240 156.3
[M+Na]+ 289.05434 164.7
[M-H]- 265.05784 153.7
[M+NH4]+ 284.09894 166.9
[M+K]+ 305.02828 161.3
[M+H-H2O]+ 249.06238 148.6
[M+HCOO]- 311.06332 173.1
[M+CH3COO]- 325.07897 194.1
[M+Na-2H]- 287.03979 157.0
[M]+ 266.06457 155.4
[M]- 266.06567 155.4
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.