CID 96800

N-(2,4-dinitrophenyl)-l-serine

Structural Information

Molecular Formula
C9H9N3O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CO)C(=O)O
InChI
InChI=1S/C9H9N3O7/c13-4-7(9(14)15)10-6-2-1-5(11(16)17)3-8(6)12(18)19/h1-3,7,10,13H,4H2,(H,14,15)/t7-/m0/s1
InChIKey
SBQZBOCQYMVLTC-ZETCQYMHSA-N
Compound name
(2S)-2-(2,4-dinitroanilino)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

29
Patents

271.04404 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05132 151.3
[M+Na]+ 294.03326 154.9
[M-H]- 270.03676 152.3
[M+NH4]+ 289.07786 179.0
[M+K]+ 310.00720 145.7
[M+H-H2O]+ 254.04130 153.5
[M+HCOO]- 316.04224 189.4
[M+CH3COO]- 330.05789 183.2
[M+Na-2H]- 292.01871 158.1
[M]+ 271.04349 146.7
[M]- 271.04459 146.7
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