CID 5289221

2-methylcarbamoyl-3-(4-phosphonooxy-phenyl)-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C12H14NO7P
SMILES
CNC(=O)[C@@H]1[C@@H]([C@H]1C(=O)O)C2=CC=C(C=C2)OP(=O)(O)O
InChI
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1
InChIKey
GIIUHKRUTUSHAB-IVZWLZJFSA-N
Compound name
(1R,2R,3S)-2-(methylcarbamoyl)-3-(4-phosphonooxyphenyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05078 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05806 161.6
[M+Na]+ 338.04000 169.1
[M-H]- 314.04350 164.5
[M+NH4]+ 333.08460 169.6
[M+K]+ 354.01394 165.9
[M+H-H2O]+ 298.04804 153.8
[M+HCOO]- 360.04898 185.1
[M+CH3COO]- 374.06463 203.9
[M+Na-2H]- 336.02545 161.8
[M]+ 315.05023 166.2
[M]- 315.05133 166.2
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

No patent data available for this compound.