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

1917
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

literature stripe

Patent stripe

patents stripe