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]+ 244.07167 150.6
[M+Na]+ 266.05361 163.6
[M-H]- 242.05711 152.5
[M+NH4]+ 261.09821 167.8
[M+K]+ 282.02755 159.0
[M+H-H2O]+ 226.06165 143.2
[M+HCOO]- 288.06259 170.4
[M+CH3COO]- 302.07824 163.7
[M+Na-2H]- 264.03906 157.1
[M]+ 243.06384 154.9
[M]- 243.06494 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.