CID 165992647

(3,5-dinitrophenyl)methyl (2s)-2-amino-3-(1h-imidazol-4-yl)propanoate; bis(trifluoroacetic acid)

Structural Information

Molecular Formula
C13H13N5O6
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])COC(=O)[C@H](CC2=CN=CN2)N
InChI
InChI=1S/C13H13N5O6/c14-12(3-9-5-15-7-16-9)13(19)24-6-8-1-10(17(20)21)4-11(2-8)18(22)23/h1-2,4-5,7,12H,3,6,14H2,(H,15,16)/t12-/m0/s1
InChIKey
PBYVYVDYKMBUTG-LBPRGKRZSA-N
Compound name
(3,5-dinitrophenyl)methyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08658 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09386 170.3
[M+Na]+ 358.07580 172.8
[M-H]- 334.07930 173.0
[M+NH4]+ 353.12040 178.8
[M+K]+ 374.04974 162.2
[M+H-H2O]+ 318.08384 169.8
[M+HCOO]- 380.08478 191.8
[M+CH3COO]- 394.10043 195.3
[M+Na-2H]- 356.06125 176.6
[M]+ 335.08603 165.1
[M]- 335.08713 165.1
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.