CID 444719

Methionine phosphonate

Structural Information

Molecular Formula
C4H12NO3PS
SMILES
CSCC[C@H](N)P(=O)(O)O
InChI
InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1
InChIKey
XKCSXHUCPYVQIW-SCSAIBSYSA-N
Compound name
[(1R)-1-amino-3-methylsulfanylpropyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

185.02756 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03484 138.9
[M+Na]+ 208.01678 144.5
[M-H]- 184.02028 134.8
[M+NH4]+ 203.06138 157.5
[M+K]+ 223.99072 142.7
[M+H-H2O]+ 168.02482 131.8
[M+HCOO]- 230.02576 158.8
[M+CH3COO]- 244.04141 177.2
[M+Na-2H]- 206.00223 138.0
[M]+ 185.02701 139.4
[M]- 185.02811 139.4
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