CID 3458534

Ethyl 1-oxo-1,2,3,4-tetrahydro-2,4,4-trimethyl-2-naphthalenecarboxylate

Structural Information

Molecular Formula
C16H20O3
SMILES
CCOC(=O)C1(CC(C2=CC=CC=C2C1=O)(C)C)C
InChI
InChI=1S/C16H20O3/c1-5-19-14(18)16(4)10-15(2,3)12-9-7-6-8-11(12)13(16)17/h6-9H,5,10H2,1-4H3
InChIKey
DLYGOEWUBGOXRC-UHFFFAOYSA-N
Compound name
ethyl 2,4,4-trimethyl-1-oxo-3H-naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.14124 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 157.1
[M+Na]+ 283.13046 166.0
[M-H]- 259.13396 162.0
[M+NH4]+ 278.17506 179.5
[M+K]+ 299.10440 163.6
[M+H-H2O]+ 243.13850 152.1
[M+HCOO]- 305.13944 176.4
[M+CH3COO]- 319.15509 197.9
[M+Na-2H]- 281.11591 162.3
[M]+ 260.14069 159.7
[M]- 260.14179 159.7
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.