CID 614305

Dimethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C17H18BrNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2Br)C(=O)OC
InChI
InChI=1S/C17H18BrNO4/c1-9-13(16(20)22-3)15(11-7-5-6-8-12(11)18)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKey
GPGILZSNELVEAP-UHFFFAOYSA-N
Compound name
dimethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

379.04193 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.04921 177.2
[M+Na]+ 402.03115 187.7
[M-H]- 378.03465 184.0
[M+NH4]+ 397.07575 191.4
[M+K]+ 418.00509 176.3
[M+H-H2O]+ 362.03919 175.3
[M+HCOO]- 424.04013 193.0
[M+CH3COO]- 438.05578 213.0
[M+Na-2H]- 400.01660 177.6
[M]+ 379.04138 197.8
[M]- 379.04248 197.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe