CID 24835084

96804-54-5

Structural Information

Molecular Formula
C14H19BrN2O3
SMILES
CCOC(=O)CCN(C(=O)C1=CC(=CC=C1)Br)N(C)C
InChI
InChI=1S/C14H19BrN2O3/c1-4-20-13(18)8-9-17(16(2)3)14(19)11-6-5-7-12(15)10-11/h5-7,10H,4,8-9H2,1-3H3
InChIKey
CMDFQUYFWQABHN-UHFFFAOYSA-N
Compound name
ethyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.05792 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06520 171.5
[M+Na]+ 365.04714 179.1
[M-H]- 341.05064 179.5
[M+NH4]+ 360.09174 189.0
[M+K]+ 381.02108 170.4
[M+H-H2O]+ 325.05518 168.5
[M+HCOO]- 387.05612 193.6
[M+CH3COO]- 401.07177 217.1
[M+Na-2H]- 363.03259 173.9
[M]+ 342.05737 194.0
[M]- 342.05847 194.0
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.