CID 4124507

94002-48-9

Structural Information

Molecular Formula
C15H16O4
SMILES
COC(=O)C(CC(=O)O)C1=CCCC2=CC=CC=C21
InChI
InChI=1S/C15H16O4/c1-19-15(18)13(9-14(16)17)12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7-8,13H,4,6,9H2,1H3,(H,16,17)
InChIKey
AMDUXHAAAIDROT-UHFFFAOYSA-N
Compound name
3-(3,4-dihydronaphthalen-1-yl)-4-methoxy-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10486 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 157.8
[M+Na]+ 283.09408 163.0
[M-H]- 259.09758 160.3
[M+NH4]+ 278.13868 174.4
[M+K]+ 299.06802 160.9
[M+H-H2O]+ 243.10212 151.4
[M+HCOO]- 305.10306 175.5
[M+CH3COO]- 319.11871 194.3
[M+Na-2H]- 281.07953 160.4
[M]+ 260.10431 158.1
[M]- 260.10541 158.1
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.