CID 13569574

7430-89-9

Structural Information

Molecular Formula
C13H14O3
SMILES
COC(=O)CC1CCC2=CC=CC=C2C1=O
InChI
InChI=1S/C13H14O3/c1-16-12(14)8-10-7-6-9-4-2-3-5-11(9)13(10)15/h2-5,10H,6-8H2,1H3
InChIKey
JXGWCLZVVXSVRQ-UHFFFAOYSA-N
Compound name
methyl 2-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

218.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.101576 145.9
[M+Na]+ 241.083518 153.0
[M-H]- 217.087024 150.1
[M+NH4]+ 236.128123 165.5
[M+K]+ 257.057458 150.7
[M+H-H2O]+ 201.091560 139.8
[M+HCOO]- 263.092501 166.2
[M+CH3COO]- 277.108151 188.4
[M+Na-2H]- 239.068966 150.7
[M]+ 218.09375142 146.1
[M]- 218.09484858 146.1
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

patents stripe