CID 120090

Diphosphoric acid, dibutyl ester

Structural Information

Molecular Formula
C8H20O7P2
SMILES
CCCCOP(=O)(O)OP(=O)(O)OCCCC
InChI
InChI=1S/C8H20O7P2/c1-3-5-7-13-16(9,10)15-17(11,12)14-8-6-4-2/h3-8H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
IIVCGGJCVPWXHR-UHFFFAOYSA-N
Compound name
[butoxy(hydroxy)phosphoryl] butyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

115
Patents

290.06842 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07570 169.1
[M+Na]+ 313.05764 174.3
[M-H]- 289.06114 163.9
[M+NH4]+ 308.10224 167.8
[M+K]+ 329.03158 174.7
[M+H-H2O]+ 273.06568 159.8
[M+HCOO]- 335.06662 187.2
[M+CH3COO]- 349.08227 195.7
[M+Na-2H]- 311.04309 170.9
[M]+ 290.06787 178.0
[M]- 290.06897 178.0
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

patents stripe