CID 95412

Diethyl 2,6-dibromoheptanedioate

Structural Information

Molecular Formula
C11H18Br2O4
SMILES
CCOC(=O)C(CCCC(C(=O)OCC)Br)Br
InChI
InChI=1S/C11H18Br2O4/c1-3-16-10(14)8(12)6-5-7-9(13)11(15)17-4-2/h8-9H,3-7H2,1-2H3
InChIKey
SPJSPERKKWTTBF-UHFFFAOYSA-N
Compound name
diethyl 2,6-dibromoheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

124
Patents

371.95718 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.96446 163.0
[M+Na]+ 394.94640 170.8
[M-H]- 370.94990 166.2
[M+NH4]+ 389.99100 179.3
[M+K]+ 410.92034 156.0
[M+H-H2O]+ 354.95444 169.4
[M+HCOO]- 416.95538 175.3
[M+CH3COO]- 430.97103 214.2
[M+Na-2H]- 392.93185 164.2
[M]+ 371.95663 199.7
[M]- 371.95773 199.7
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