CID 215153

N-[(1r,2r)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide

Structural Information

Molecular Formula
C12H16N2O5
SMILES
CCC(=O)N[C@H](CO)[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/t10-,12-/m1/s1
InChIKey
LJMULVALRTTYIT-ZYHUDNBSSA-N
Compound name
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

268.10593 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.113206 157.9
[M+Na]+ 291.095148 161.1
[M-H]- 267.098654 158.4
[M+NH4]+ 286.139753 171.3
[M+K]+ 307.069088 155.6
[M+H-H2O]+ 251.103190 155.8
[M+HCOO]- 313.104131 178.5
[M+CH3COO]- 327.119781 189.2
[M+Na-2H]- 289.080596 160.9
[M]+ 268.10538142 155.0
[M]- 268.10647858 155.0
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