CID 129710686

S-(1,2-dichlorovinyl)-l-cysteine sulfoxide

Structural Information

Molecular Formula
C5H7Cl2NO3S
SMILES
C([C@@H](C(=O)O)N)S(=O)/C(=C\Cl)/Cl
InChI
InChI=1S/C5H7Cl2NO3S/c6-1-4(7)12(11)2-3(8)5(9)10/h1,3H,2,8H2,(H,9,10)/b4-1-/t3-,12?/m0/s1
InChIKey
MSOVYRJYSIWWPY-QPINBPPESA-N
Compound name
(2R)-2-amino-3-[(E)-1,2-dichloroethenyl]sulfinylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

230.95236 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.95964 140.4
[M+Na]+ 253.94158 147.1
[M-H]- 229.94508 139.0
[M+NH4]+ 248.98618 158.5
[M+K]+ 269.91552 142.6
[M+H-H2O]+ 213.94962 138.2
[M+HCOO]- 275.95056 146.0
[M+CH3COO]- 289.96621 184.4
[M+Na-2H]- 251.92703 138.2
[M]+ 230.95181 142.0
[M]- 230.95291 142.0
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

No patent data available for this compound.