CID 11777991

2825011-66-1

Structural Information

Molecular Formula
C11H14BrNO2
SMILES
CC(CC1=CC=C(C=C1)Br)(C(=O)OC)N
InChI
InChI=1S/C11H14BrNO2/c1-11(13,10(14)15-2)7-8-3-5-9(12)6-4-8/h3-6H,7,13H2,1-2H3
InChIKey
RQDFMGWOCOAJPF-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-(4-bromophenyl)-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.02078 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02806 154.4
[M+Na]+ 294.01000 164.4
[M-H]- 270.01350 160.1
[M+NH4]+ 289.05460 173.9
[M+K]+ 309.98394 153.5
[M+H-H2O]+ 254.01804 153.8
[M+HCOO]- 316.01898 174.1
[M+CH3COO]- 330.03463 196.0
[M+Na-2H]- 291.99545 160.2
[M]+ 271.02023 173.0
[M]- 271.02133 173.0
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.