CID 15563962

(2e)-3-(3-bromopyridin-4-yl)prop-2-enoic acid

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-bromopyridin-4-yl)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]+ 227.96547 137.2
[M+Na]+ 249.94741 148.9
[M-H]- 225.95091 141.1
[M+NH4]+ 244.99201 157.0
[M+K]+ 265.92135 137.4
[M+H-H2O]+ 209.95545 137.1
[M+HCOO]- 271.95639 156.8
[M+CH3COO]- 285.97204 182.4
[M+Na-2H]- 247.93286 144.7
[M]+ 226.95764 155.2
[M]- 226.95874 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