CID 3033743

S-pentachlorobutadienyl-n-acetylcysteine

Structural Information

Molecular Formula
C9H8Cl5NO3S
SMILES
CC(=O)N[C@@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)C(=O)O
InChI
InChI=1S/C9H8Cl5NO3S/c1-3(16)15-4(9(17)18)2-19-8(14)6(11)5(10)7(12)13/h4H,2H2,1H3,(H,15,16)(H,17,18)/b8-6-/t4-/m0/s1
InChIKey
HMFZXPFVUQXTHQ-ZPFUWANQSA-N
Compound name
(2R)-2-acetamido-3-[(1E)-1,2,3,4,4-pentachlorobuta-1,3-dienyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

10
Patents

384.86676 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.87404 187.4
[M+Na]+ 407.85598 193.6
[M+NH4]+ 402.90058 191.3
[M+K]+ 423.82992 188.0
[M-H]- 383.85948 182.9
[M+Na-2H]- 405.84143 185.3
[M]+ 384.86621 188.0
[M]- 384.86731 188.0
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