CID 21750597

1,3-dimethyl 2-(4-bromophenyl)propanedioate

Structural Information

Molecular Formula
C11H11BrO4
SMILES
COC(=O)C(C1=CC=C(C=C1)Br)C(=O)OC
InChI
InChI=1S/C11H11BrO4/c1-15-10(13)9(11(14)16-2)7-3-5-8(12)6-4-7/h3-6,9H,1-2H3
InChIKey
UODIEONWLZBSEK-UHFFFAOYSA-N
Compound name
dimethyl 2-(4-bromophenyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

285.98407 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.99135 153.1
[M+Na]+ 308.97329 163.2
[M-H]- 284.97679 159.3
[M+NH4]+ 304.01789 172.3
[M+K]+ 324.94723 154.0
[M+H-H2O]+ 268.98133 152.6
[M+HCOO]- 330.98227 172.7
[M+CH3COO]- 344.99792 195.7
[M+Na-2H]- 306.95874 156.9
[M]+ 285.98352 174.6
[M]- 285.98462 174.6
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