CID 165457376

(3,5-dinitrophenyl)methyl (2s)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]propanoate hydrochloride

Structural Information

Molecular Formula
C18H16F3N3O6
SMILES
CN[C@@H](CC1=CC=C(C=C1)C(F)(F)F)C(=O)OCC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H16F3N3O6/c1-22-16(8-11-2-4-13(5-3-11)18(19,20)21)17(25)30-10-12-6-14(23(26)27)9-15(7-12)24(28)29/h2-7,9,16,22H,8,10H2,1H3/t16-/m0/s1
InChIKey
PLKWPJZIMAEMIS-INIZCTEOSA-N
Compound name
(3,5-dinitrophenyl)methyl (2S)-2-(methylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.09912 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10640 190.7
[M+Na]+ 450.08834 193.5
[M-H]- 426.09184 192.9
[M+NH4]+ 445.13294 200.7
[M+K]+ 466.06228 182.5
[M+H-H2O]+ 410.09638 188.2
[M+HCOO]- 472.09732 211.5
[M+CH3COO]- 486.11297 216.5
[M+Na-2H]- 448.07379 195.8
[M]+ 427.09857 185.4
[M]- 427.09967 185.4
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.