CID 13519807

16578-60-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

183.05316 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 134.6
[M+Na]+ 206.042378 142.1
[M-H]- 182.045884 136.1
[M+NH4]+ 201.086983 152.6
[M+K]+ 222.016318 135.9
[M+H-H2O]+ 166.050420 133.9
[M+HCOO]- 228.051361 158.1
[M+CH3COO]- 242.067011 170.4
[M+Na-2H]- 204.027826 142.0
[M]+ 183.05261142 132.9
[M]- 183.05370858 132.9
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