CID 153912

2-(2-iodoethyl)-1,3-propanediol diacetate

Structural Information

Molecular Formula
C9H15IO4
SMILES
CC(=O)OCC(CCI)COC(=O)C
InChI
InChI=1S/C9H15IO4/c1-7(11)13-5-9(3-4-10)6-14-8(2)12/h9H,3-6H2,1-2H3
InChIKey
BBRUXHDMYDKKTH-UHFFFAOYSA-N
Compound name
[2-(acetyloxymethyl)-4-iodobutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

314.0015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.00878 160.2
[M+Na]+ 336.99072 158.9
[M-H]- 312.99422 153.4
[M+NH4]+ 332.03532 174.1
[M+K]+ 352.96466 165.3
[M+H-H2O]+ 296.99876 151.2
[M+HCOO]- 358.99970 176.1
[M+CH3COO]- 373.01535 194.6
[M+Na-2H]- 334.97617 149.1
[M]+ 314.00095 162.2
[M]- 314.00205 162.2
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