CID 6477481

Nsc670347

Structural Information

Molecular Formula
C22H20O3
SMILES
COC(=O)C1=CC=CC=C1/C=C\2/CC3=C(C2=O)C4=C(CCCC4)C=C3
InChI
InChI=1S/C22H20O3/c1-25-22(24)19-9-5-3-7-15(19)12-17-13-16-11-10-14-6-2-4-8-18(14)20(16)21(17)23/h3,5,7,9-12H,2,4,6,8,13H2,1H3/b17-12-
InChIKey
BAQAPUWGGVBWDQ-ATVHPVEESA-N
Compound name
methyl 2-[(Z)-(1-oxo-6,7,8,9-tetrahydro-3H-cyclopenta[a]naphthalen-2-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.14124 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.14852 179.1
[M+Na]+ 355.13046 185.7
[M-H]- 331.13396 187.0
[M+NH4]+ 350.17506 196.5
[M+K]+ 371.10440 179.8
[M+H-H2O]+ 315.13850 171.5
[M+HCOO]- 377.13944 196.7
[M+CH3COO]- 391.15509 189.7
[M+Na-2H]- 353.11591 179.1
[M]+ 332.14069 177.6
[M]- 332.14179 177.6
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.