CID 46741440

1086386-69-7

Structural Information

Molecular Formula
C14H13N3O3
SMILES
CCCN1C(=CC2=C1N=C3C=CC=CN3C2=O)C(=O)O
InChI
InChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKey
PWBOCYZWDNXNMT-UHFFFAOYSA-N
Compound name
2-oxo-6-propyl-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

0
References

0
Patents

271.0957 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.102976 159.9
[M+Na]+ 294.084918 172.0
[M-H]- 270.088424 161.5
[M+NH4]+ 289.129523 175.9
[M+K]+ 310.058858 167.0
[M+H-H2O]+ 254.092960 152.0
[M+HCOO]- 316.093901 179.0
[M+CH3COO]- 330.109551 172.1
[M+Na-2H]- 292.070366 165.3
[M]+ 271.09515142 164.8
[M]- 271.09624858 164.8
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.