CID 16216597

2,4-dioxo-4-phenanthren-9-yl-butyric acid

Structural Information

Molecular Formula
C18H12O4
SMILES
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H12O4/c19-16(10-17(20)18(21)22)15-9-11-5-1-2-6-12(11)13-7-3-4-8-14(13)15/h1-9H,10H2,(H,21,22)
InChIKey
IKECCCIWJQNGSY-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-phenanthren-9-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

292.07355 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08083 162.9
[M+Na]+ 315.06277 170.9
[M-H]- 291.06627 167.2
[M+NH4]+ 310.10737 179.1
[M+K]+ 331.03671 166.8
[M+H-H2O]+ 275.07081 155.8
[M+HCOO]- 337.07175 182.2
[M+CH3COO]- 351.08740 201.8
[M+Na-2H]- 313.04822 168.4
[M]+ 292.07300 165.5
[M]- 292.07410 165.5
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.