CID 3130885

135980-46-0

Structural Information

Molecular Formula
C15H11NO4
SMILES
CC(C(=O)O)N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O
InChI
InChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)
InChIKey
KIMLTYQVHBXGLG-UHFFFAOYSA-N
Compound name
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.06882 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.07610 157.0
[M+Na]+ 292.05804 165.4
[M-H]- 268.06154 159.2
[M+NH4]+ 287.10264 173.6
[M+K]+ 308.03198 161.9
[M+H-H2O]+ 252.06608 150.0
[M+HCOO]- 314.06702 172.7
[M+CH3COO]- 328.08267 199.2
[M+Na-2H]- 290.04349 161.5
[M]+ 269.06827 158.2
[M]- 269.06937 158.2
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.