CID 72574

7-oxo-7h-benzo[e]perimidine-4-carboxylic acid

Structural Information

Molecular Formula
C16H8N2O3
SMILES
C1=CC=C2C(=C1)C3=NC=NC4=C(C=CC(=C43)C2=O)C(=O)O
InChI
InChI=1S/C16H8N2O3/c19-15-9-4-2-1-3-8(9)13-12-10(15)5-6-11(16(20)21)14(12)18-7-17-13/h1-7H,(H,20,21)
InChIKey
NARZOZMHJMTCGC-UHFFFAOYSA-N
Compound name
7-oxobenzo[e]perimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

30
Patents

276.0535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06078 159.8
[M+Na]+ 299.04272 170.0
[M-H]- 275.04622 161.9
[M+NH4]+ 294.08732 175.6
[M+K]+ 315.01666 164.6
[M+H-H2O]+ 259.05076 150.9
[M+HCOO]- 321.05170 175.4
[M+CH3COO]- 335.06735 171.0
[M+Na-2H]- 297.02817 168.7
[M]+ 276.05295 161.6
[M]- 276.05405 161.6
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

patents stripe