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]+ 261.07576 153.3
[M+Na]+ 283.05770 161.9
[M-H]- 259.06120 155.6
[M+NH4]+ 278.10230 170.0
[M+K]+ 299.03164 158.3
[M+H-H2O]+ 243.06574 147.5
[M+HCOO]- 305.06668 172.1
[M+CH3COO]- 319.08233 193.0
[M+Na-2H]- 281.04315 156.6
[M]+ 260.06793 154.8
[M]- 260.06903 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.