CID 54691735

Schembl6077763

Structural Information

Molecular Formula
C15H17Cl2N2O6P
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C(=O)C2=C(C(=O)N(C2)CCP(=O)(O)O)O
InChI
InChI=1S/C15H17Cl2N2O6P/c1-18(7-9-2-3-11(16)12(17)6-9)14(21)10-8-19(15(22)13(10)20)4-5-26(23,24)25/h2-3,6,20H,4-5,7-8H2,1H3,(H2,23,24,25)
InChIKey
JGDYDJVOVLFWJX-UHFFFAOYSA-N
Compound name
2-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.02014 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.02742 185.9
[M+Na]+ 445.00936 193.7
[M-H]- 421.01286 188.5
[M+NH4]+ 440.05396 197.3
[M+K]+ 460.98330 189.5
[M+H-H2O]+ 405.01740 178.9
[M+HCOO]- 467.01834 199.8
[M+CH3COO]- 481.03399 220.8
[M+Na-2H]- 442.99481 182.1
[M]+ 422.01959 191.8
[M]- 422.02069 191.8
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

patents stripe