CID 3021752

2-naphthaleneacetic acid, 6-acetyl-

Structural Information

Molecular Formula
C14H12O3
SMILES
CC(=O)C1=CC2=C(C=C1)C=C(C=C2)CC(=O)O
InChI
InChI=1S/C14H12O3/c1-9(15)11-4-5-12-6-10(7-14(16)17)2-3-13(12)8-11/h2-6,8H,7H2,1H3,(H,16,17)
InChIKey
APDGGZHZAXDVQI-UHFFFAOYSA-N
Compound name
2-(6-acetylnaphthalen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

228.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.085916 148.1
[M+Na]+ 251.067858 156.1
[M-H]- 227.071364 151.6
[M+NH4]+ 246.112463 166.6
[M+K]+ 267.041798 152.8
[M+H-H2O]+ 211.075900 142.2
[M+HCOO]- 273.076841 168.4
[M+CH3COO]- 287.092491 189.8
[M+Na-2H]- 249.053306 152.7
[M]+ 228.07809142 149.2
[M]- 228.07918858 149.2
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