CID 4204578

103890-74-0

Structural Information

Molecular Formula
C19H22BrNO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Br)C(=O)OCC)C)C
InChI
InChI=1S/C19H22BrNO4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-9-7-8-10-14(13)20/h7-10,17,21H,5-6H2,1-4H3
InChIKey
HHVXLILNSZSXPW-UHFFFAOYSA-N
Compound name
diethyl 4-(2-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

20
Patents

407.0732 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08048 186.3
[M+Na]+ 430.06242 195.9
[M-H]- 406.06592 192.8
[M+NH4]+ 425.10702 199.4
[M+K]+ 446.03636 184.2
[M+H-H2O]+ 390.07046 184.0
[M+HCOO]- 452.07140 201.5
[M+CH3COO]- 466.08705 218.5
[M+Na-2H]- 428.04787 185.7
[M]+ 407.07265 207.5
[M]- 407.07375 207.5
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