CID 10065825

Ni-105

Structural Information

Molecular Formula
C16H15F3N2O3
SMILES
CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)C
InChI
InChI=1S/C16H15F3N2O3/c1-8-13(10(3)22)14(15(21(23)24)9(2)20-8)11-6-4-5-7-12(11)16(17,18)19/h4-7,14,20H,1-3H3
InChIKey
YYIGWZQIEFYARO-UHFFFAOYSA-N
Compound name
1-[2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1035 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11078 172.6
[M+Na]+ 363.09272 180.5
[M-H]- 339.09622 173.5
[M+NH4]+ 358.13732 183.7
[M+K]+ 379.06666 171.4
[M+H-H2O]+ 323.10076 167.3
[M+HCOO]- 385.10170 187.8
[M+CH3COO]- 399.11735 205.3
[M+Na-2H]- 361.07817 174.7
[M]+ 340.10295 166.6
[M]- 340.10405 166.6
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.