CID 43088310

1803585-90-1

Structural Information

Molecular Formula
C11H14BrNO2
SMILES
COC(=O)CCNCC1=CC(=CC=C1)Br
InChI
InChI=1S/C11H14BrNO2/c1-15-11(14)5-6-13-8-9-3-2-4-10(12)7-9/h2-4,7,13H,5-6,8H2,1H3
InChIKey
AIPMSUKMJSLKJK-UHFFFAOYSA-N
Compound name
methyl 3-[(3-bromophenyl)methylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.02078 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02806 152.8
[M+Na]+ 294.01000 162.4
[M-H]- 270.01350 158.6
[M+NH4]+ 289.05460 172.5
[M+K]+ 309.98394 151.4
[M+H-H2O]+ 254.01804 151.6
[M+HCOO]- 316.01898 174.6
[M+CH3COO]- 330.03463 196.2
[M+Na-2H]- 291.99545 159.0
[M]+ 271.02023 172.8
[M]- 271.02133 172.8
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.