CID 2787079

6-{2,4-dioxo-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-3-yl}hexanoic acid

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCCCC(=O)O
InChI
InChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
InChIKey
ZILJZINSEYHWLP-UHFFFAOYSA-N
Compound name
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

311.11575 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.3
[M+Na]+ 334.10497 178.6
[M-H]- 310.10847 172.8
[M+NH4]+ 329.14957 186.2
[M+K]+ 350.07891 173.9
[M+H-H2O]+ 294.11301 163.4
[M+HCOO]- 356.11395 186.9
[M+CH3COO]- 370.12960 207.2
[M+Na-2H]- 332.09042 175.3
[M]+ 311.11520 174.0
[M]- 311.11630 174.0
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

patents stripe