CID 13868

N-(2-bromoethyl)aniline

Structural Information

Molecular Formula
C8H10BrN
SMILES
C1=CC=C(C=C1)NCCBr
InChI
InChI=1S/C8H10BrN/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2
InChIKey
AQRDPQOVPUDAQO-UHFFFAOYSA-N
Compound name
N-(2-bromoethyl)aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

89
Patents

198.99966 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.006936 134.3
[M+Na]+ 221.988878 144.4
[M-H]- 197.992384 140.3
[M+NH4]+ 217.033483 156.7
[M+K]+ 237.962818 133.5
[M+H-H2O]+ 181.996920 134.1
[M+HCOO]- 243.997861 157.5
[M+CH3COO]- 258.013511 183.7
[M+Na-2H]- 219.974326 144.2
[M]+ 198.99911142 151.7
[M]- 199.00020858 151.7
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