CID 3021753

Brn 5542326

Structural Information

Molecular Formula
C16H16O3
SMILES
CC(C)C(=O)C1=CC2=C(C=C1)C=C(C=C2)CC(=O)O
InChI
InChI=1S/C16H16O3/c1-10(2)16(19)14-6-5-12-7-11(8-15(17)18)3-4-13(12)9-14/h3-7,9-10H,8H2,1-2H3,(H,17,18)
InChIKey
DYQZFKYDCVBNCQ-UHFFFAOYSA-N
Compound name
2-[6-(2-methylpropanoyl)naphthalen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.10995 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.117226 157.4
[M+Na]+ 279.099168 164.1
[M-H]- 255.102674 160.5
[M+NH4]+ 274.143773 174.6
[M+K]+ 295.073108 161.0
[M+H-H2O]+ 239.107210 151.2
[M+HCOO]- 301.108151 175.9
[M+CH3COO]- 315.123801 196.7
[M+Na-2H]- 277.084616 159.7
[M]+ 256.10940142 158.5
[M]- 256.11049858 158.5
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

No patent data available for this compound.