CID 437082

1,4-butylenediphosphonic acid

Structural Information

Molecular Formula
C4H12O6P2
SMILES
C(CCP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C4H12O6P2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H2,5,6,7)(H2,8,9,10)
InChIKey
JKTORXLUQLQJCM-UHFFFAOYSA-N
Compound name
4-phosphonobutylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9098
Patents

218.01091 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.01819 151.7
[M+Na]+ 241.00013 157.8
[M-H]- 217.00363 144.3
[M+NH4]+ 236.04473 168.2
[M+K]+ 256.97407 156.6
[M+H-H2O]+ 201.00817 143.6
[M+HCOO]- 263.00911 178.6
[M+CH3COO]- 277.02476 176.7
[M+Na-2H]- 238.98558 153.7
[M]+ 218.01036 153.6
[M]- 218.01146 153.6
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