CID 439771

Beta-chloro-d-alanine

Structural Information

Molecular Formula
C3H6ClNO2
SMILES
C([C@H](C(=O)O)N)Cl
InChI
InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
InChIKey
ASBJGPTTYPEMLP-UWTATZPHSA-N
Compound name
(2S)-2-amino-3-chloropropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

80
References

1861
Patents

123.008705 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.01598 120.8
[M+Na]+ 145.99792 128.6
[M-H]- 122.00143 119.7
[M+NH4]+ 141.04253 142.6
[M+K]+ 161.97186 126.8
[M+H-H2O]+ 106.00596 117.7
[M+HCOO]- 168.00691 138.7
[M+CH3COO]- 182.02256 168.2
[M+Na-2H]- 143.98337 125.1
[M]+ 123.00816 119.9
[M]- 123.00925 119.9
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.