CID 155802084

(2s,4s)-5,5-dichloroleucine

Structural Information

Molecular Formula
C6H11Cl2NO2
SMILES
C[C@H](C[C@H](C(=O)O)N)C(Cl)Cl
InChI
InChI=1S/C6H11Cl2NO2/c1-3(5(7)8)2-4(9)6(10)11/h3-5H,2,9H2,1H3,(H,10,11)/t3-,4-/m1/s1
InChIKey
HFQHHPQIYDQWFY-QWWZWVQMSA-N
Compound name
(2R,4R)-2-amino-5,5-dichloro-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.01668 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.02396 139.0
[M+Na]+ 222.00590 145.5
[M-H]- 198.00940 137.0
[M+NH4]+ 217.05050 158.0
[M+K]+ 237.97984 142.2
[M+H-H2O]+ 182.01394 136.6
[M+HCOO]- 244.01488 149.2
[M+CH3COO]- 258.03053 184.0
[M+Na-2H]- 219.99135 138.7
[M]+ 199.01613 139.1
[M]- 199.01723 139.1
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.