CID 555358

1-(2-nitrophenyl)-1,2-ethanediol

Structural Information

Molecular Formula
C8H9NO4
SMILES
C1=CC=C(C(=C1)C(CO)O)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO4/c10-5-8(11)6-3-1-2-4-7(6)9(12)13/h1-4,8,10-11H,5H2
InChIKey
AYVFQXVSRJXIDT-UHFFFAOYSA-N
Compound name
1-(2-nitrophenyl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

127
Patents

183.05316 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 134.8
[M+Na]+ 206.04238 141.2
[M-H]- 182.04588 136.1
[M+NH4]+ 201.08698 152.4
[M+K]+ 222.01632 135.4
[M+H-H2O]+ 166.05042 134.1
[M+HCOO]- 228.05136 157.4
[M+CH3COO]- 242.06701 170.0
[M+Na-2H]- 204.02783 141.6
[M]+ 183.05261 132.1
[M]- 183.05371 132.1
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