CID 99726

Dibutyl 1-cyanobutyl phosphate

Structural Information

Molecular Formula
C13H26NO4P
SMILES
CCCCOP(=O)(OCCCC)OC(CCC)C#N
InChI
InChI=1S/C13H26NO4P/c1-4-7-10-16-19(15,17-11-8-5-2)18-13(12-14)9-6-3/h13H,4-11H2,1-3H3
InChIKey
KWULWOZTURJEDW-UHFFFAOYSA-N
Compound name
dibutyl 1-cyanobutyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

291.15994 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.16722 162.2
[M+Na]+ 314.14916 168.4
[M-H]- 290.15266 161.1
[M+NH4]+ 309.19376 177.0
[M+K]+ 330.12310 168.4
[M+H-H2O]+ 274.15720 148.1
[M+HCOO]- 336.15814 184.2
[M+CH3COO]- 350.17379 214.5
[M+Na-2H]- 312.13461 163.1
[M]+ 291.15939 166.1
[M]- 291.16049 166.1
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