CID 220004

4-(naphthalen-2-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C14H12O3
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C14H12O3/c15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,16,17)
InChIKey
GZKLCZIMSAHQDR-UHFFFAOYSA-N
Compound name
4-naphthalen-2-yl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

76
Patents

228.07864 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.085916 148.8
[M+Na]+ 251.067858 155.8
[M-H]- 227.071364 151.8
[M+NH4]+ 246.112463 166.9
[M+K]+ 267.041798 152.5
[M+H-H2O]+ 211.075900 142.6
[M+HCOO]- 273.076841 169.1
[M+CH3COO]- 287.092491 188.5
[M+Na-2H]- 249.053306 154.0
[M]+ 228.07809142 149.4
[M]- 228.07918858 149.4
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

patents stripe