CID 90035

23222-97-1

Structural Information

Molecular Formula
C8H9NO4
SMILES
C1=CC(=C(C=C1CO)[N+](=O)[O-])CO
InChI
InChI=1S/C8H9NO4/c10-4-6-1-2-7(5-11)8(3-6)9(12)13/h1-3,10-11H,4-5H2
InChIKey
KWVHOBYJXDKIPL-UHFFFAOYSA-N
Compound name
[4-(hydroxymethyl)-3-nitrophenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

183.05316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.06044 134.7
[M+Na]+ 206.04238 147.2
[M+NH4]+ 201.08698 142.0
[M+K]+ 222.01632 144.9
[M-H]- 182.04588 136.6
[M+Na-2H]- 204.02783 140.0
[M]+ 183.05261 136.7
[M]- 183.05371 136.7
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