CID 207739

Brn 3993667

Structural Information

Molecular Formula
C15H15ClO5
SMILES
C1C[C@@H]2C(C([C@H]1O2)C(=O)O)C(=O)OCC3=CC(=CC=C3)Cl
InChI
InChI=1S/C15H15ClO5/c16-9-3-1-2-8(6-9)7-20-15(19)13-11-5-4-10(21-11)12(13)14(17)18/h1-3,6,10-13H,4-5,7H2,(H,17,18)/t10-,11+,12?,13?/m0/s1
InChIKey
QWPHFCKHRDLXNB-ZFDZMSFRSA-N
Compound name
(1S,4R)-3-[(3-chlorophenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0608 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06808 169.5
[M+Na]+ 333.05002 176.9
[M-H]- 309.05352 175.1
[M+NH4]+ 328.09462 188.2
[M+K]+ 349.02396 173.9
[M+H-H2O]+ 293.05806 165.8
[M+HCOO]- 355.05900 182.7
[M+CH3COO]- 369.07465 199.6
[M+Na-2H]- 331.03547 168.9
[M]+ 310.06025 173.6
[M]- 310.06135 173.6
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.