CID 31343

Butonate

Structural Information

Molecular Formula
C8H14Cl3O5P
SMILES
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
InChI
InChI=1S/C8H14Cl3O5P/c1-4-5-6(12)16-7(8(9,10)11)17(13,14-2)15-3/h7H,4-5H2,1-3H3
InChIKey
BKAQXYNWONVOAX-UHFFFAOYSA-N
Compound name
(2,2,2-trichloro-1-dimethoxyphosphorylethyl) butanoate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

16
References

6114
Patents

325.96445 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.97173 159.1
[M+Na]+ 348.95367 167.6
[M-H]- 324.95717 158.3
[M+NH4]+ 343.99827 175.9
[M+K]+ 364.92761 164.7
[M+H-H2O]+ 308.96171 155.9
[M+HCOO]- 370.96265 169.8
[M+CH3COO]- 384.97830 202.6
[M+Na-2H]- 346.93912 161.0
[M]+ 325.96390 169.1
[M]- 325.96500 169.1
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