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

135
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

literature stripe

Patent stripe

patents stripe