CID 2303

71145-03-4

Structural Information

Molecular Formula
C16H15F3N2O4
SMILES
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC
InChI
InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
InChIKey
ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Compound name
methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2590
References

1416
Patents

356.0984 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10568 176.1
[M+Na]+ 379.08762 183.8
[M-H]- 355.09112 177.0
[M+NH4]+ 374.13222 186.5
[M+K]+ 395.06156 175.4
[M+H-H2O]+ 339.09566 170.5
[M+HCOO]- 401.09660 191.4
[M+CH3COO]- 415.11225 206.7
[M+Na-2H]- 377.07307 178.4
[M]+ 356.09785 171.3
[M]- 356.09895 171.3
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