CID 261682

Nsc94580

Structural Information

Molecular Formula
C16H16O5
SMILES
C1C2CC(C1C3C2CO3)OC(=O)C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C16H16O5/c17-15(18)9-3-1-2-4-10(9)16(19)21-13-6-8-5-11(13)14-12(8)7-20-14/h1-4,8,11-14H,5-7H2,(H,17,18)
InChIKey
PDOJCNQWPHFSOU-UHFFFAOYSA-N
Compound name
2-(3-oxatricyclo[4.2.1.02,5]nonan-8-yloxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.09976 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 158.7
[M+Na]+ 311.08898 163.1
[M-H]- 287.09248 165.1
[M+NH4]+ 306.13358 171.6
[M+K]+ 327.06292 164.9
[M+H-H2O]+ 271.09702 150.0
[M+HCOO]- 333.09796 174.0
[M+CH3COO]- 347.11361 201.8
[M+Na-2H]- 309.07443 159.3
[M]+ 288.09921 169.2
[M]- 288.10031 169.2
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.