CID 139596559

Akm-14

Structural Information

Molecular Formula
C14H12O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCC(=O)O)O
InChI
InChI=1S/C14H12O5/c15-11(16)7-3-6-10-12(17)8-4-1-2-5-9(8)13(18)14(10)19/h1-2,4-5,17H,3,6-7H2,(H,15,16)
InChIKey
CISYJOMDAZDQJT-UHFFFAOYSA-N
Compound name
4-(1-hydroxy-3,4-dioxonaphthalen-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

260.06848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.075756 153.3
[M+Na]+ 283.057698 161.9
[M-H]- 259.061204 155.6
[M+NH4]+ 278.102303 170.0
[M+K]+ 299.031638 158.3
[M+H-H2O]+ 243.065740 147.5
[M+HCOO]- 305.066681 172.1
[M+CH3COO]- 319.082331 193.0
[M+Na-2H]- 281.043146 156.6
[M]+ 260.06793142 154.8
[M]- 260.06902858 154.8
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

No patent data available for this compound.