CID 24835086

96804-41-0

Structural Information

Molecular Formula
C13H17BrN2O3
SMILES
CN(C)N(CCC(=O)OC)C(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C13H17BrN2O3/c1-15(2)16(8-7-12(17)19-3)13(18)10-5-4-6-11(14)9-10/h4-6,9H,7-8H2,1-3H3
InChIKey
IFHLKAACKNJTMW-UHFFFAOYSA-N
Compound name
methyl 3-[(3-bromobenzoyl)-(dimethylamino)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.04224 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04952 166.9
[M+Na]+ 351.03146 174.8
[M-H]- 327.03496 175.0
[M+NH4]+ 346.07606 184.8
[M+K]+ 367.00540 166.3
[M+H-H2O]+ 311.03950 164.0
[M+HCOO]- 373.04044 189.2
[M+CH3COO]- 387.05609 214.3
[M+Na-2H]- 349.01691 169.8
[M]+ 328.04169 189.0
[M]- 328.04279 189.0
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.