CID 165457337

(3,5-dinitrophenyl)methyl (2s,3s)-3-methyl-2-(methylamino)pentanoate hydrochloride

Structural Information

Molecular Formula
C14H19N3O6
SMILES
CC[C@H](C)[C@@H](C(=O)OCC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])NC
InChI
InChI=1S/C14H19N3O6/c1-4-9(2)13(15-3)14(18)23-8-10-5-11(16(19)20)7-12(6-10)17(21)22/h5-7,9,13,15H,4,8H2,1-3H3/t9-,13-/m0/s1
InChIKey
QKMVUGLSBGNPRH-ZANVPECISA-N
Compound name
(3,5-dinitrophenyl)methyl (2S,3S)-3-methyl-2-(methylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12738 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13466 174.1
[M+Na]+ 348.11660 176.6
[M-H]- 324.12010 193.8
[M+NH4]+ 343.16120 198.0
[M+K]+ 364.09054 168.0
[M+H-H2O]+ 308.12464 175.5
[M+HCOO]- 370.12558 202.7
[M+CH3COO]- 384.14123 201.0
[M+Na-2H]- 346.10205 177.6
[M]+ 325.12683 182.5
[M]- 325.12793 182.5
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.