CID 25312499

1-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

Structural Information

Molecular Formula
C11H11N3O3
SMILES
CC1=CC=C(C=C1)N2C(=O)CN=C(N2)C(=O)O
InChI
InChI=1S/C11H11N3O3/c1-7-2-4-8(5-3-7)14-9(15)6-12-10(13-14)11(16)17/h2-5H,6H2,1H3,(H,12,13)(H,16,17)
InChIKey
SFUGUEFIYAPTNK-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-6-oxo-2,5-dihydro-1,2,4-triazine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08005 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.08733 151.8
[M+Na]+ 256.06927 159.7
[M-H]- 232.07277 152.0
[M+NH4]+ 251.11387 164.0
[M+K]+ 272.04321 155.5
[M+H-H2O]+ 216.07731 143.2
[M+HCOO]- 278.07825 167.2
[M+CH3COO]- 292.09390 186.0
[M+Na-2H]- 254.05472 155.2
[M]+ 233.07950 148.2
[M]- 233.08060 148.2
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.