CID 45086566

2-chloro-l-alanine

Structural Information

Molecular Formula
C3H6ClNO2
SMILES
C[C@@](C(=O)O)(N)Cl
InChI
InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey
YIQPUJZXAGQSKG-VKHMYHEASA-N
Compound name
(2R)-2-amino-2-chloropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

279
Patents

123.008705 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.015981 120.4
[M+Na]+ 145.997923 128.9
[M-H]- 122.001429 119.5
[M+NH4]+ 141.042528 142.4
[M+K]+ 161.971863 127.0
[M+H-H2O]+ 106.005965 117.9
[M+HCOO]- 168.006906 137.7
[M+CH3COO]- 182.022556 167.6
[M+Na-2H]- 143.983371 126.7
[M]+ 123.00815642 119.6
[M]- 123.00925358 119.6
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