CID 154699662

Ns00117409

Structural Information

Molecular Formula
C7H6Cl5NO3S
SMILES
C([C@@H](C(=O)O)N)S(=O)/C(=C(\C(=C(Cl)Cl)Cl)/Cl)/Cl
InChI
InChI=1S/C7H6Cl5NO3S/c8-3(5(10)11)4(9)6(12)17(16)1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4+/t2-,17?/m0/s1
InChIKey
HWPJYCDRWJJGFK-GPCKVJEVSA-N
Compound name
(2R)-2-amino-3-[(1Z)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.8511 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.85838 156.9
[M+Na]+ 381.84032 160.9
[M-H]- 357.84382 152.6
[M+NH4]+ 376.88492 168.9
[M+K]+ 397.81426 156.2
[M+H-H2O]+ 341.84836 158.3
[M+HCOO]- 403.84930 145.3
[M+CH3COO]- 417.86495 208.3
[M+Na-2H]- 379.82577 149.3
[M]+ 358.85055 154.9
[M]- 358.85165 154.9
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

No patent data available for this compound.