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

2252
Patents

184.98401 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.99129 130.3
[M+Na]+ 207.97323 141.7
[M-H]- 183.97673 136.3
[M+NH4]+ 203.01783 153.2
[M+K]+ 223.94717 130.5
[M+H-H2O]+ 167.98127 130.4
[M+HCOO]- 229.98221 153.2
[M+CH3COO]- 243.99786 181.2
[M+Na-2H]- 205.95868 138.9
[M]+ 184.98346 146.7
[M]- 184.98456 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