CID 99791

1-cyanoethyl diethyl phosphate

Structural Information

Molecular Formula
C7H14NO4P
SMILES
CCOP(=O)(OCC)OC(C)C#N
InChI
InChI=1S/C7H14NO4P/c1-4-10-13(9,11-5-2)12-7(3)6-8/h7H,4-5H2,1-3H3
InChIKey
BKZAGOCAPNLJCU-UHFFFAOYSA-N
Compound name
1-cyanoethyl diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

207.06604 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07332 137.5
[M+Na]+ 230.05526 145.9
[M-H]- 206.05876 137.4
[M+NH4]+ 225.09986 155.3
[M+K]+ 246.02920 147.4
[M+H-H2O]+ 190.06330 124.5
[M+HCOO]- 252.06424 161.2
[M+CH3COO]- 266.07989 198.4
[M+Na-2H]- 228.04071 141.1
[M]+ 207.06549 139.4
[M]- 207.06659 139.4
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