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 172.7
[M+Na]+ 342.08492 184.0
[M-H]- 318.08842 177.3
[M+NH4]+ 337.12952 185.9
[M+K]+ 358.05886 177.6
[M+H-H2O]+ 302.09296 163.1
[M+HCOO]- 364.09390 191.5
[M+CH3COO]- 378.10955 183.9
[M+Na-2H]- 340.07037 178.2
[M]+ 319.09515 176.2
[M]- 319.09625 176.2
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.