CID 116242

64037-99-6

Structural Information

Molecular Formula
C8H11BrN2O
SMILES
C1C(=CC=CN1)C(=O)NCCBr
InChI
InChI=1S/C8H11BrN2O/c9-3-5-11-8(12)7-2-1-4-10-6-7/h1-2,4,10H,3,5-6H2,(H,11,12)
InChIKey
KJGGXIOQJLNOGL-UHFFFAOYSA-N
Compound name
N-(2-bromoethyl)-1,2-dihydropyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.00548 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01276 142.2
[M+Na]+ 252.99470 150.9
[M-H]- 228.99820 145.2
[M+NH4]+ 248.03930 161.2
[M+K]+ 268.96864 139.3
[M+H-H2O]+ 213.00274 141.2
[M+HCOO]- 275.00368 160.9
[M+CH3COO]- 289.01933 185.2
[M+Na-2H]- 250.98015 149.5
[M]+ 230.00493 157.0
[M]- 230.00603 157.0
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.