CID 448400

Isopentyl pyrophosphate

Structural Information

Molecular Formula
C5H14O7P2
SMILES
CC(C)CCOP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C5H14O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
IPFXNYPSBSIFOB-UHFFFAOYSA-N
Compound name
3-methylbutyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

1532
Patents

248.02148 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02876 155.8
[M+Na]+ 271.01070 161.5
[M-H]- 247.01420 149.7
[M+NH4]+ 266.05530 153.8
[M+K]+ 286.98464 162.2
[M+H-H2O]+ 231.01874 147.3
[M+HCOO]- 293.01968 171.0
[M+CH3COO]- 307.03533 185.1
[M+Na-2H]- 268.99615 157.3
[M]+ 248.02093 160.8
[M]- 248.02203 160.8
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.