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

9
Patents

228.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.08592 148.1
[M+Na]+ 251.06786 156.1
[M-H]- 227.07136 151.6
[M+NH4]+ 246.11246 166.6
[M+K]+ 267.04180 152.8
[M+H-H2O]+ 211.07590 142.2
[M+HCOO]- 273.07684 168.4
[M+CH3COO]- 287.09249 189.8
[M+Na-2H]- 249.05331 152.7
[M]+ 228.07809 149.2
[M]- 228.07919 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