CID 361607

Nsc624792

Structural Information

Molecular Formula
C16H16O5
SMILES
CCC(C(=O)O)OC1=C2C(=C(C=C1)OC)C=CC=CC2=O
InChI
InChI=1S/C16H16O5/c1-3-12(16(18)19)21-14-9-8-13(20-2)10-6-4-5-7-11(17)15(10)14/h4-9,12H,3H2,1-2H3,(H,18,19)
InChIKey
FOSKEUOTQUACNL-UHFFFAOYSA-N
Compound name
2-(1-methoxy-5-oxobenzo[7]annulen-4-yl)oxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09976 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 158.1
[M+Na]+ 311.08898 165.2
[M-H]- 287.09248 163.3
[M+NH4]+ 306.13358 173.5
[M+K]+ 327.06292 168.4
[M+H-H2O]+ 271.09702 153.4
[M+HCOO]- 333.09796 179.0
[M+CH3COO]- 347.11361 201.6
[M+Na-2H]- 309.07443 162.0
[M]+ 288.09921 161.3
[M]- 288.10031 161.3
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.