CID 437081

1,3-propylenediphosphonic acid

Structural Information

Molecular Formula
C3H10O6P2
SMILES
C(CP(=O)(O)O)CP(=O)(O)O
InChI
InChI=1S/C3H10O6P2/c4-10(5,6)2-1-3-11(7,8)9/h1-3H2,(H2,4,5,6)(H2,7,8,9)
InChIKey
PUVMVPFLXCHEOY-UHFFFAOYSA-N
Compound name
3-phosphonopropylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

979
Patents

203.99525 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.002526 147.0
[M+Na]+ 226.984468 153.4
[M-H]- 202.987974 139.7
[M+NH4]+ 222.029073 164.0
[M+K]+ 242.958408 152.5
[M+H-H2O]+ 186.992510 139.0
[M+HCOO]- 248.993451 174.1
[M+CH3COO]- 263.009101 173.7
[M+Na-2H]- 224.969916 149.4
[M]+ 203.99470142 148.5
[M]- 203.99579858 148.5
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