CID 6539

Dibutyl butylphosphonate

Structural Information

Molecular Formula
C12H27O3P
SMILES
CCCCOP(=O)(CCCC)OCCCC
InChI
InChI=1S/C12H27O3P/c1-4-7-10-14-16(13,12-9-6-3)15-11-8-5-2/h4-12H2,1-3H3
InChIKey
JPGXOMADPRULAC-UHFFFAOYSA-N
Compound name
1-[butoxy(butyl)phosphoryl]oxybutane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

10
References

1751
Patents

250.16978 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.17706 167.0
[M+Na]+ 273.15900 172.0
[M-H]- 249.16250 165.2
[M+NH4]+ 268.20360 185.2
[M+K]+ 289.13294 171.2
[M+H-H2O]+ 233.16704 159.3
[M+HCOO]- 295.16798 193.3
[M+CH3COO]- 309.18363 197.8
[M+Na-2H]- 271.14445 168.0
[M]+ 250.16923 175.6
[M]- 250.17033 175.6
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.