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]+ 263.01784 148.5
[M+Na]+ 284.99978 158.9
[M-H]- 261.00328 156.2
[M+NH4]+ 280.04438 167.1
[M+K]+ 300.97372 146.7
[M+H-H2O]+ 245.00782 146.9
[M+HCOO]- 307.00876 170.7
[M+CH3COO]- 321.02441 162.8
[M+Na-2H]- 282.98523 158.3
[M]+ 262.01001 165.8
[M]- 262.01111 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