CID 3045081

Benzenemethanamine, 2-amino-5-bromo-n,n-dimethyl-3-fluoro-, monohydrochloride

Structural Information

Molecular Formula
C9H12BrFN2
SMILES
CN(C)CC1=C(C(=CC(=C1)Br)F)N
InChI
InChI=1S/C9H12BrFN2/c1-13(2)5-6-3-7(10)4-8(11)9(6)12/h3-4H,5,12H2,1-2H3
InChIKey
TZJKEMPDUADNQU-UHFFFAOYSA-N
Compound name
4-bromo-2-[(dimethylamino)methyl]-6-fluoroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

246.01678 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.02406 147.3
[M+Na]+ 269.00600 149.4
[M+NH4]+ 264.05060 151.9
[M+K]+ 284.97994 149.3
[M-H]- 245.00950 148.2
[M+Na-2H]- 266.99145 150.2
[M]+ 246.01623 146.5
[M]- 246.01733 146.5
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