CID 3058632

75449-65-9

Structural Information

Molecular Formula
C17H20BrN3O2
SMILES
CN(C)CCCOC(=O)C1=C(N=CC=C1)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C17H20BrN3O2/c1-21(2)11-4-12-23-17(22)15-5-3-10-19-16(15)20-14-8-6-13(18)7-9-14/h3,5-10H,4,11-12H2,1-2H3,(H,19,20)
InChIKey
WMDVBPMOOLTMAM-UHFFFAOYSA-N
Compound name
3-(dimethylamino)propyl 2-(4-bromoanilino)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.07388 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.08116 179.4
[M+Na]+ 400.06310 187.2
[M-H]- 376.06660 187.8
[M+NH4]+ 395.10770 193.5
[M+K]+ 416.03704 176.0
[M+H-H2O]+ 360.07114 175.3
[M+HCOO]- 422.07208 200.7
[M+CH3COO]- 436.08773 220.4
[M+Na-2H]- 398.04855 184.2
[M]+ 377.07333 200.2
[M]- 377.07443 200.2
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.