CID 56530

(p-bromophenoxy)acetic acid 2-(dimethylamino)ethyl ester hydrochloride

Structural Information

Molecular Formula
C12H16BrNO3
SMILES
CN(C)CCOC(=O)COC1=CC=C(C=C1)Br
InChI
InChI=1S/C12H16BrNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
InChIKey
CEHBNENJTNPROC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-(4-bromophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.03137 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.03865 159.8
[M+Na]+ 324.02059 169.0
[M-H]- 300.02409 166.8
[M+NH4]+ 319.06519 178.9
[M+K]+ 339.99453 159.7
[M+H-H2O]+ 284.02863 158.1
[M+HCOO]- 346.02957 182.0
[M+CH3COO]- 360.04522 204.2
[M+Na-2H]- 322.00604 164.9
[M]+ 301.03082 182.7
[M]- 301.03192 182.7
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.