CID 852288

724738-59-4

Structural Information

Molecular Formula
C12H9N3O3
SMILES
CN1C(=CC2=C1N=C3C=CC=CN3C2=O)C(=O)O
InChI
InChI=1S/C12H9N3O3/c1-14-8(12(17)18)6-7-10(14)13-9-4-2-3-5-15(9)11(7)16/h2-6H,1H3,(H,17,18)
InChIKey
BHMLNQBJJMJWKY-UHFFFAOYSA-N
Compound name
6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

243.06439 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.071666 150.6
[M+Na]+ 266.053608 163.6
[M-H]- 242.057114 152.5
[M+NH4]+ 261.098213 167.8
[M+K]+ 282.027548 159.0
[M+H-H2O]+ 226.061650 143.2
[M+HCOO]- 288.062591 170.4
[M+CH3COO]- 302.078241 163.7
[M+Na-2H]- 264.039056 157.1
[M]+ 243.06384142 154.9
[M]- 243.06493858 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.