CID 3039462

Ethyl 2-amino-6-methyl-4-(2-trifluoromethylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C19H21F3N2O4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC)N)C
InChI
InChI=1S/C19H21F3N2O4/c1-4-27-17(25)13-10(3)24-16(23)15(18(26)28-5-2)14(13)11-8-6-7-9-12(11)19(20,21)22/h6-9,14,24H,4-5,23H2,1-3H3
InChIKey
LSZZIXHPWSOXLE-UHFFFAOYSA-N
Compound name
diethyl 2-amino-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

398.14536 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.15264 192.4
[M+Na]+ 421.13458 199.4
[M-H]- 397.13808 192.3
[M+NH4]+ 416.17918 201.3
[M+K]+ 437.10852 195.0
[M+H-H2O]+ 381.14262 181.6
[M+HCOO]- 443.14356 205.5
[M+CH3COO]- 457.15921 223.2
[M+Na-2H]- 419.12003 189.3
[M]+ 398.14481 189.7
[M]- 398.14591 189.7
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

patents stripe