CID 324858

Dimethyl 2,6-dibromoheptanedioate

Structural Information

Molecular Formula
C9H14Br2O4
SMILES
COC(=O)C(CCCC(C(=O)OC)Br)Br
InChI
InChI=1S/C9H14Br2O4/c1-14-8(12)6(10)4-3-5-7(11)9(13)15-2/h6-7H,3-5H2,1-2H3
InChIKey
AWWJYEJSCIDADZ-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dibromoheptanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

381
Patents

343.92587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.93315 154.7
[M+Na]+ 366.91509 163.1
[M-H]- 342.91859 158.2
[M+NH4]+ 361.95969 171.9
[M+K]+ 382.88903 148.7
[M+H-H2O]+ 326.92313 161.4
[M+HCOO]- 388.92407 167.6
[M+CH3COO]- 402.93972 209.7
[M+Na-2H]- 364.90054 156.9
[M]+ 343.92532 190.9
[M]- 343.92642 190.9
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