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]+ 296.06841 166.4
[M+Na]+ 318.05035 173.4
[M-H]- 294.05385 172.0
[M+NH4]+ 313.09495 185.3
[M+K]+ 334.02429 170.0
[M+H-H2O]+ 278.05839 162.4
[M+HCOO]- 340.05933 180.7
[M+CH3COO]- 354.07498 199.6
[M+Na-2H]- 316.03580 166.6
[M]+ 295.06058 168.0
[M]- 295.06168 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.