CID 647

Dmapp

Structural Information

Molecular Formula
C5H12O7P2
SMILES
CC(=CCOP(=O)(O)OP(=O)(O)O)C
InChI
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
CBIDRCWHNCKSTO-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

573
References

5531
Patents

246.00583 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01311 151.6
[M+Na]+ 268.99505 155.8
[M+NH4]+ 264.03965 153.4
[M+K]+ 284.96899 156.9
[M-H]- 244.99855 143.8
[M+Na-2H]- 266.98050 149.1
[M]+ 246.00528 149.1
[M]- 246.00638 149.1
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