CID 84801501

2-amino-1-(3-bromo-2,4-dimethylphenyl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C10H12BrNO
SMILES
CC1=C(C(=C(C=C1)C(=O)CN)C)Br
InChI
InChI=1S/C10H12BrNO/c1-6-3-4-8(9(13)5-12)7(2)10(6)11/h3-4H,5,12H2,1-2H3
InChIKey
QYLWSMKMXWMXFJ-UHFFFAOYSA-N
Compound name
2-amino-1-(3-bromo-2,4-dimethylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.01022 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.017496 145.1
[M+Na]+ 263.999438 156.8
[M-H]- 240.002944 151.3
[M+NH4]+ 259.044043 166.2
[M+K]+ 279.973378 145.3
[M+H-H2O]+ 224.007480 144.7
[M+HCOO]- 286.008421 166.3
[M+CH3COO]- 300.024071 193.8
[M+Na-2H]- 261.984886 149.5
[M]+ 241.00967142 163.2
[M]- 241.01076858 163.2
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.