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

56
Patents

305.8891 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.89638 143.0
[M+Na]+ 328.87832 153.5
[M-H]- 304.88182 148.7
[M+NH4]+ 323.92292 161.4
[M+K]+ 344.85226 137.8
[M+H-H2O]+ 288.88636 150.9
[M+HCOO]- 350.88730 157.9
[M+CH3COO]- 364.90295 202.7
[M+Na-2H]- 326.86377 148.8
[M]+ 305.88855 176.9
[M]- 305.88965 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