CID 16038256

3-(3,5-dibromophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8Br2O2
SMILES
C1=C(C=C(C=C1Br)Br)CCC(=O)O
InChI
InChI=1S/C9H8Br2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5H,1-2H2,(H,12,13)
InChIKey
AMKWPMUHANVQSZ-UHFFFAOYSA-N
Compound name
3-(3,5-dibromophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

305.8891 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.896376 143.0
[M+Na]+ 328.878318 153.5
[M-H]- 304.881824 148.7
[M+NH4]+ 323.922923 161.4
[M+K]+ 344.852258 137.8
[M+H-H2O]+ 288.886360 150.9
[M+HCOO]- 350.887301 157.9
[M+CH3COO]- 364.902951 202.7
[M+Na-2H]- 326.863766 148.8
[M]+ 305.88855142 176.9
[M]- 305.88964858 176.9
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