CID 3033729

S-pentachlorobuta-1,3-dien-yl-cysteine

Structural Information

Molecular Formula
C7H6Cl5NO2S
SMILES
C([C@@H](C(=O)O)N)S/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl
InChI
InChI=1S/C7H6Cl5NO2S/c8-3(5(10)11)4(9)6(12)16-1-2(13)7(14)15/h2H,1,13H2,(H,14,15)/b6-4-/t2-/m0/s1
InChIKey
GEAIQETWXSVTMO-KEZSNRNCSA-N
Compound name
(2R)-2-amino-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

581
Patents

342.8562 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.86348 157.7
[M+Na]+ 365.84542 161.7
[M-H]- 341.84892 153.0
[M+NH4]+ 360.89002 170.3
[M+K]+ 381.81936 156.5
[M+H-H2O]+ 325.85346 158.6
[M+HCOO]- 387.85440 146.2
[M+CH3COO]- 401.87005 206.3
[M+Na-2H]- 363.83087 150.5
[M]+ 342.85565 155.2
[M]- 342.85675 155.2
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.