CID 22827811

Schembl11047571

Structural Information

Molecular Formula
C12H13ClO7
SMILES
C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl
InChI
InChI=1S/C12H13ClO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
PFUGOKWIRNXFOW-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-6-(4-chlorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.03497 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04225 160.1
[M+Na]+ 327.02419 167.4
[M-H]- 303.02769 162.8
[M+NH4]+ 322.06879 172.1
[M+K]+ 342.99813 165.0
[M+H-H2O]+ 287.03223 155.1
[M+HCOO]- 349.03317 170.0
[M+CH3COO]- 363.04882 193.2
[M+Na-2H]- 325.00964 160.9
[M]+ 304.03442 160.8
[M]- 304.03552 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe