CID 131637487

104867-13-2

Structural Information

Molecular Formula
C13H23BrO4
SMILES
CCCCOC(=O)CCC(C(=O)OCCCC)Br
InChI
InChI=1S/C13H23BrO4/c1-3-5-9-17-12(15)8-7-11(14)13(16)18-10-6-4-2/h11H,3-10H2,1-2H3
InChIKey
WZAIBHOPSSMDTE-UHFFFAOYSA-N
Compound name
dibutyl 2-bromopentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

322.07797 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08525 170.9
[M+Na]+ 345.06719 178.5
[M-H]- 321.07069 172.7
[M+NH4]+ 340.11179 188.8
[M+K]+ 361.04113 168.5
[M+H-H2O]+ 305.07523 169.8
[M+HCOO]- 367.07617 188.3
[M+CH3COO]- 381.09182 204.4
[M+Na-2H]- 343.05264 171.7
[M]+ 322.07742 194.9
[M]- 322.07852 194.9
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