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]+ 261.148516 157.1
[M+Na]+ 283.130458 166.0
[M-H]- 259.133964 162.0
[M+NH4]+ 278.175063 179.5
[M+K]+ 299.104398 163.6
[M+H-H2O]+ 243.138500 152.1
[M+HCOO]- 305.139441 176.4
[M+CH3COO]- 319.155091 197.9
[M+Na-2H]- 281.115906 162.3
[M]+ 260.14069142 159.7
[M]- 260.14178858 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.