CID 5950

L-alanine

Structural Information

Molecular Formula
C3H7NO2
SMILES
C[C@@H](C(=O)O)N
InChI
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey
QNAYBMKLOCPYGJ-REOHCLBHSA-N
Compound name
(2S)-2-aminopropanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

57650
References

171593
Patents

89.047676 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 90.054952 115.8
[M+Na]+ 112.03689 122.8
[M-H]- 88.040400 114.7
[M+NH4]+ 107.08150 138.1
[M+K]+ 128.01083 123.2
[M+H-H2O]+ 72.044936 111.6
[M+HCOO]- 134.04588 138.1
[M+CH3COO]- 148.06153 164.3
[M+Na-2H]- 110.02234 120.4
[M]+ 89.047127 113.0
[M]- 89.048225 113.0
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

patents stripe