CID 15563962

65490-78-0

Structural Information

Molecular Formula
C8H6BrNO2
SMILES
C1=CN=CC(=C1/C=C/C(=O)O)Br
InChI
InChI=1S/C8H6BrNO2/c9-7-5-10-4-3-6(7)1-2-8(11)12/h1-5H,(H,11,12)/b2-1+
InChIKey
MFOGFLTZMUQQDC-OWOJBTEDSA-N
Compound name
(E)-3-(3-bromo-4-pyridinyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

226.95819 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.965466 137.2
[M+Na]+ 249.947408 148.9
[M-H]- 225.950914 141.1
[M+NH4]+ 244.992013 157.0
[M+K]+ 265.921348 137.4
[M+H-H2O]+ 209.955450 137.1
[M+HCOO]- 271.956391 156.8
[M+CH3COO]- 285.972041 182.4
[M+Na-2H]- 247.932856 144.7
[M]+ 226.95764142 155.2
[M]- 226.95873858 155.2
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