CID 59615995

782475-37-0

Structural Information

Molecular Formula
C13H25BrO5
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCBr
InChI
InChI=1S/C13H25BrO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11H2,1-3H3
InChIKey
ISAHSVMMFPHXFG-UHFFFAOYSA-N
Compound name
tert-butyl 3-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

340.08853 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09581 174.3
[M+Na]+ 363.07775 182.3
[M-H]- 339.08125 176.2
[M+NH4]+ 358.12235 191.7
[M+K]+ 379.05169 173.0
[M+H-H2O]+ 323.08579 173.4
[M+HCOO]- 385.08673 192.1
[M+CH3COO]- 399.10238 205.8
[M+Na-2H]- 361.06320 178.3
[M]+ 340.08798 201.1
[M]- 340.08908 201.1
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