CID 742774

4-bromo-n-(pyridin-3-ylmethyl)aniline

Structural Information

Molecular Formula
C12H11BrN2
SMILES
C1=CC(=CN=C1)CNC2=CC=C(C=C2)Br
InChI
InChI=1S/C12H11BrN2/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2
InChIKey
ILYQEKJJMMIQJS-UHFFFAOYSA-N
Compound name
4-bromo-N-(pyridin-3-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

262.01056 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.017836 148.5
[M+Na]+ 284.999778 158.9
[M-H]- 261.003284 156.2
[M+NH4]+ 280.044383 167.1
[M+K]+ 300.973718 146.7
[M+H-H2O]+ 245.007820 146.9
[M+HCOO]- 307.008761 170.7
[M+CH3COO]- 321.024411 162.8
[M+Na-2H]- 282.985226 158.3
[M]+ 262.01001142 165.8
[M]- 262.01110858 165.8
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