CID 174612

Brn 4523122

Structural Information

Molecular Formula
C14H14ClNO4
SMILES
C1C[C@H]2[C@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C14H14ClNO4/c15-7-1-3-8(4-2-7)16-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-4,9-12H,5-6H2,(H,16,17)(H,18,19)/t9-,10+,11+,12-/m1/s1
InChIKey
PQYZQPSVUBGXDH-NOOOWODRSA-N
Compound name
(1S,2S,3R,4R)-3-[(4-chlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.06113 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.068406 166.4
[M+Na]+ 318.050348 173.4
[M-H]- 294.053854 172.0
[M+NH4]+ 313.094953 185.3
[M+K]+ 334.024288 170.0
[M+H-H2O]+ 278.058390 162.4
[M+HCOO]- 340.059331 180.7
[M+CH3COO]- 354.074981 199.6
[M+Na-2H]- 316.035796 166.6
[M]+ 295.06058142 168.0
[M]- 295.06167858 168.0
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.