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]+ 272.10298 159.9
[M+Na]+ 294.08492 172.0
[M-H]- 270.08842 161.5
[M+NH4]+ 289.12952 175.9
[M+K]+ 310.05886 167.0
[M+H-H2O]+ 254.09296 152.0
[M+HCOO]- 316.09390 179.0
[M+CH3COO]- 330.10955 172.1
[M+Na-2H]- 292.07037 165.3
[M]+ 271.09515 164.8
[M]- 271.09625 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.