CID 367584

3,3-dichloro-2-phosphonomethyl-acrylic acid

Structural Information

Molecular Formula
C4H5Cl2O5P
SMILES
C(C(=C(Cl)Cl)C(=O)O)P(=O)(O)O
InChI
InChI=1S/C4H5Cl2O5P/c5-3(6)2(4(7)8)1-12(9,10)11/h1H2,(H,7,8)(H2,9,10,11)
InChIKey
IBGSKYLUHGAGLB-UHFFFAOYSA-N
Compound name
3,3-dichloro-2-(phosphonomethyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

233.92517 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.93245 136.7
[M+Na]+ 256.91439 145.0
[M-H]- 232.91789 132.6
[M+NH4]+ 251.95899 154.4
[M+K]+ 272.88833 141.0
[M+H-H2O]+ 216.92243 133.8
[M+HCOO]- 278.92337 150.2
[M+CH3COO]- 292.93902 178.7
[M+Na-2H]- 254.89984 137.1
[M]+ 233.92462 138.9
[M]- 233.92572 138.9
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