CID 91756294

3-(3,5-dibromopyridin-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H7Br2NO2
SMILES
C1=C(C(=C(C=N1)Br)CCC(=O)O)Br
InChI
InChI=1S/C8H7Br2NO2/c9-6-3-11-4-7(10)5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKey
REUVALIBTKQPRW-UHFFFAOYSA-N
Compound name
3-(3,5-dibromopyridin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.88434 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.89162 139.2
[M+Na]+ 329.87356 150.0
[M-H]- 305.87706 144.0
[M+NH4]+ 324.91816 156.6
[M+K]+ 345.84750 134.5
[M+H-H2O]+ 289.88160 146.9
[M+HCOO]- 351.88254 153.6
[M+CH3COO]- 365.89819 202.4
[M+Na-2H]- 327.85901 145.9
[M]+ 306.88379 173.5
[M]- 306.88489 173.5
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

No patent data available for this compound.