CID 457587

3-bromobenzylamine

Structural Information

Molecular Formula
C7H8BrN
SMILES
C1=CC(=CC(=C1)Br)CN
InChI
InChI=1S/C7H8BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKey
SUYJXERPRICYRX-UHFFFAOYSA-N
Compound name
(3-bromophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2347
Patents

184.98401 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.991286 130.3
[M+Na]+ 207.973228 141.7
[M-H]- 183.976734 136.3
[M+NH4]+ 203.017833 153.2
[M+K]+ 223.947168 130.5
[M+H-H2O]+ 167.981270 130.4
[M+HCOO]- 229.982211 153.2
[M+CH3COO]- 243.997861 181.2
[M+Na-2H]- 205.958676 138.9
[M]+ 184.98346142 146.7
[M]- 184.98455858 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe