CID 84804545

3-(2-bromo-4-cyanophenyl)propanoic acid

Structural Information

Molecular Formula
C10H8BrNO2
SMILES
C1=CC(=C(C=C1C#N)Br)CCC(=O)O
InChI
InChI=1S/C10H8BrNO2/c11-9-5-7(6-12)1-2-8(9)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
QCGAUFCUJCRMLB-UHFFFAOYSA-N
Compound name
3-(2-bromo-4-cyanophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.97385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.98113 144.4
[M+Na]+ 275.96307 157.6
[M-H]- 251.96657 148.0
[M+NH4]+ 271.00767 162.5
[M+K]+ 291.93701 145.7
[M+H-H2O]+ 235.97111 137.7
[M+HCOO]- 297.97205 163.2
[M+CH3COO]- 311.98770 200.4
[M+Na-2H]- 273.94852 149.6
[M]+ 252.97330 156.7
[M]- 252.97440 156.7
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.