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

1753
Patents

250.16978 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.177056 167.0
[M+Na]+ 273.158998 172.0
[M-H]- 249.162504 165.2
[M+NH4]+ 268.203603 185.2
[M+K]+ 289.132938 171.2
[M+H-H2O]+ 233.167040 159.3
[M+HCOO]- 295.167981 193.3
[M+CH3COO]- 309.183631 197.8
[M+Na-2H]- 271.144446 168.0
[M]+ 250.16923142 175.6
[M]- 250.17032858 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

literature stripe

Patent stripe

patents stripe