CID 3021566

89781-86-2

Structural Information

Molecular Formula
C16H16N2O2
SMILES
CCOC(=O)C1=CC2=C(CCC(=C2)N3C=CN=C3)C=C1
InChI
InChI=1S/C16H16N2O2/c1-2-20-16(19)13-4-3-12-5-6-15(10-14(12)9-13)18-8-7-17-11-18/h3-4,7-11H,2,5-6H2,1H3
InChIKey
HUZBRJVXYZZTRG-UHFFFAOYSA-N
Compound name
ethyl 7-imidazol-1-yl-5,6-dihydronaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

268.1212 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 161.9
[M+Na]+ 291.11042 169.7
[M-H]- 267.11392 166.8
[M+NH4]+ 286.15502 178.2
[M+K]+ 307.08436 165.6
[M+H-H2O]+ 251.11846 153.0
[M+HCOO]- 313.11940 181.7
[M+CH3COO]- 327.13505 173.5
[M+Na-2H]- 289.09587 165.5
[M]+ 268.12065 163.0
[M]- 268.12175 163.0
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