CID 13868

N-(2-bromoethyl)anilinium bromide

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
2
Annotation Hits

0
References

66
Patents

198.99966 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00694 135.2
[M+Na]+ 221.98888 138.6
[M+NH4]+ 217.03348 141.1
[M+K]+ 237.96282 137.3
[M-H]- 197.99238 137.1
[M+Na-2H]- 219.97433 140.3
[M]+ 198.99911 135.0
[M]- 199.00021 135.0
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