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

2
Annotation Hits: 0
References: 0
Patents: 358.8511 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	359.858376	156.9
[M+Na]+	381.840318	160.9
[M-H]-	357.843824	152.6
[M+NH4]+	376.884923	168.9
[M+K]+	397.814258	156.2
[M+H-H2O]+	341.848360	158.3
[M+HCOO]-	403.849301	145.3
[M+CH3COO]-	417.864951	208.3
[M+Na-2H]-	379.825766	149.3
[M]+	358.85055142	154.9
[M]-	358.85164858	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.