CID 4961888

885461-22-3

Structural Information

Molecular Formula
C18H13N3O3
SMILES
C1=CC=C(C=C1)CN2C(=CC3=C2N=C4C=CC=CN4C3=O)C(=O)O
InChI
InChI=1S/C18H13N3O3/c22-17-13-10-14(18(23)24)21(11-12-6-2-1-3-7-12)16(13)19-15-8-4-5-9-20(15)17/h1-10H,11H2,(H,23,24)
InChIKey
JGKUVEBUQZYNGR-UHFFFAOYSA-N
Compound name
6-benzyl-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

0
References

0
Patents

319.0957 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10298 172.6
[M+Na]+ 342.08492 189.0
[M+NH4]+ 337.12952 179.6
[M+K]+ 358.05886 183.5
[M-H]- 318.08842 175.3
[M+Na-2H]- 340.07037 180.1
[M]+ 319.09515 175.7
[M]- 319.09625 175.7
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.