CID 6438163

Dcvac

Structural Information

Molecular Formula
C7H9Cl2NO3S
SMILES
CC(=O)N[C@@H](CS/C(=C\Cl)/Cl)C(=O)O
InChI
InChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)3-14-6(9)2-8/h2,5H,3H2,1H3,(H,10,11)(H,12,13)/b6-2-/t5-/m0/s1
InChIKey
LPPJGTSPIBSYQO-YLNOTJRMSA-N
Compound name
(2R)-2-acetamido-3-[(E)-1,2-dichloroethenyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

1058
Patents

256.96802 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.97530 148.8
[M+Na]+ 279.95724 154.8
[M-H]- 255.96074 147.6
[M+NH4]+ 275.00184 166.2
[M+K]+ 295.93118 150.2
[M+H-H2O]+ 239.96528 146.3
[M+HCOO]- 301.96622 154.4
[M+CH3COO]- 315.98187 190.1
[M+Na-2H]- 277.94269 146.8
[M]+ 256.96747 152.1
[M]- 256.96857 152.1
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