CID 197449

Tddcph

Structural Information

Molecular Formula
C13H16Cl2O5
SMILES
C1=CC(=C(C=C1Cl)Cl)CC[C@H]([C@@H]([C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C13H16Cl2O5/c14-8-3-1-7(9(15)5-8)2-4-10(16)13(20)11(17)6-12(18)19/h1,3,5,10-11,13,16-17,20H,2,4,6H2,(H,18,19)/t10-,11+,13+/m1/s1
InChIKey
KROMKOUDWUFGIM-MDZLAQPJSA-N
Compound name
(3S,4S,5R)-7-(2,4-dichlorophenyl)-3,4,5-trihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

322.03748 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04476 162.7
[M+Na]+ 345.02670 168.7
[M-H]- 321.03020 160.7
[M+NH4]+ 340.07130 175.7
[M+K]+ 361.00064 163.6
[M+H-H2O]+ 305.03474 159.8
[M+HCOO]- 367.03568 168.4
[M+CH3COO]- 381.05133 197.3
[M+Na-2H]- 343.01215 160.4
[M]+ 322.03693 165.0
[M]- 322.03803 165.0
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.