CID 382674

Nsc670322

Structural Information

Molecular Formula
C15H16O3
SMILES
COC(=O)C1CC2=C(C1=O)C=C3CCCCC3=C2
InChI
InChI=1S/C15H16O3/c1-18-15(17)13-8-11-6-9-4-2-3-5-10(9)7-12(11)14(13)16/h6-7,13H,2-5,8H2,1H3
InChIKey
YEQUBSPQHUNXLU-UHFFFAOYSA-N
Compound name
methyl 3-oxo-1,2,5,6,7,8-hexahydrocyclopenta[b]naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.11722 153.9
[M+Na]+ 267.09916 161.2
[M-H]- 243.10266 158.9
[M+NH4]+ 262.14376 175.3
[M+K]+ 283.07310 157.8
[M+H-H2O]+ 227.10720 148.3
[M+HCOO]- 289.10814 172.4
[M+CH3COO]- 303.12379 193.6
[M+Na-2H]- 265.08461 156.3
[M]+ 244.10939 153.1
[M]- 244.11049 153.1
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

No patent data available for this compound.