CID 383692

Nsc672112

Structural Information

Molecular Formula
C12H20NO4P
SMILES
C1C=CC=CC1CCP(=O)(CCC(C(=O)O)N)O
InChI
InChI=1S/C12H20NO4P/c13-11(12(14)15)7-9-18(16,17)8-6-10-4-2-1-3-5-10/h1-4,10-11H,5-9,13H2,(H,14,15)(H,16,17)
InChIKey
SUZILEYTDIBPQA-UHFFFAOYSA-N
Compound name
2-amino-4-[2-cyclohexa-2,4-dien-1-ylethyl(hydroxy)phosphoryl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.113 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12028 166.1
[M+Na]+ 296.10222 168.9
[M-H]- 272.10572 164.2
[M+NH4]+ 291.14682 180.2
[M+K]+ 312.07616 166.7
[M+H-H2O]+ 256.11026 157.6
[M+HCOO]- 318.11120 188.2
[M+CH3COO]- 332.12685 195.6
[M+Na-2H]- 294.08767 164.6
[M]+ 273.11245 163.9
[M]- 273.11355 163.9
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.