CID 647

Dimethylallyl diphosphate

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
4
Annotation Hits

576
References

8764
Patents

246.00583 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.013106 154.0
[M+Na]+ 268.995048 160.1
[M-H]- 244.998554 148.1
[M+NH4]+ 264.039653 152.0
[M+K]+ 284.968988 160.3
[M+H-H2O]+ 229.003090 145.7
[M+HCOO]- 291.004031 169.7
[M+CH3COO]- 305.019681 183.4
[M+Na-2H]- 266.980496 155.6
[M]+ 246.00528142 158.3
[M]- 246.00637858 158.3
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