CID 10978953

En300-1456012

Structural Information

Molecular Formula
C12H14BrNO2
SMILES
CC(C)(C)OC(=O)/C=C/C1=NC(=CC=C1)Br
InChI
InChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)8-7-9-5-4-6-10(13)14-9/h4-8H,1-3H3/b8-7+
InChIKey
SKOSYVLSRISWHZ-BQYQJAHWSA-N
Compound name
tert-butyl (E)-3-(6-bromopyridin-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.02078 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.02806 155.7
[M+Na]+ 306.01000 166.8
[M-H]- 282.01350 160.8
[M+NH4]+ 301.05460 174.4
[M+K]+ 321.98394 155.7
[M+H-H2O]+ 266.01804 155.4
[M+HCOO]- 328.01898 174.0
[M+CH3COO]- 342.03463 195.2
[M+Na-2H]- 303.99545 162.2
[M]+ 283.02023 176.3
[M]- 283.02133 176.3
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.