CID 448673

Pentyl trihydrogen diphosphate

Structural Information

Molecular Formula
C5H14O7P2
SMILES
CCCCCOP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C5H14O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h2-5H2,1H3,(H,9,10)(H2,6,7,8)
InChIKey
VFFCVKZHJFIUBM-UHFFFAOYSA-N
Compound name
pentyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

248.02148 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02876 156.2
[M+Na]+ 271.01070 162.2
[M-H]- 247.01420 150.1
[M+NH4]+ 266.05530 152.6
[M+K]+ 286.98464 162.3
[M+H-H2O]+ 231.01874 147.6
[M+HCOO]- 293.01968 184.6
[M+CH3COO]- 307.03533 184.3
[M+Na-2H]- 268.99615 158.9
[M]+ 248.02093 161.9
[M]- 248.02203 161.9
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

No patent data available for this compound.