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

597
Patents

342.8562 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.863476 157.7
[M+Na]+ 365.845418 161.7
[M-H]- 341.848924 153.0
[M+NH4]+ 360.890023 170.3
[M+K]+ 381.819358 156.5
[M+H-H2O]+ 325.853460 158.6
[M+HCOO]- 387.854401 146.2
[M+CH3COO]- 401.870051 206.3
[M+Na-2H]- 363.830866 150.5
[M]+ 342.85565142 155.2
[M]- 342.85674858 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

literature stripe

Patent stripe

patents stripe