CID 132353794

2137146-02-0

Structural Information

Molecular Formula
C9H11BrFN
SMILES
CC1=CC(=C(C=C1[C@@H](C)N)F)Br
InChI
InChI=1S/C9H11BrFN/c1-5-3-8(10)9(11)4-7(5)6(2)12/h3-4,6H,12H2,1-2H3/t6-/m1/s1
InChIKey
NEAMCMNMBCYVTR-ZCFIWIBFSA-N
Compound name
(1R)-1-(4-bromo-5-fluoro-2-methylphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.00589 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.01317 143.3
[M+Na]+ 253.99511 155.3
[M-H]- 229.99861 148.4
[M+NH4]+ 249.03971 164.9
[M+K]+ 269.96905 143.6
[M+H-H2O]+ 214.00315 142.3
[M+HCOO]- 276.00409 163.5
[M+CH3COO]- 290.01974 192.4
[M+Na-2H]- 251.98056 147.5
[M]+ 231.00534 159.2
[M]- 231.00644 159.2
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

No patent data available for this compound.