CID 66097

1016-58-6

Structural Information

Molecular Formula
C9H11NO5
SMILES
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OC
InChI
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
InChIKey
WBSCOJBVYHQOFB-UHFFFAOYSA-N
Compound name
(4,5-dimethoxy-2-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

386
Patents

213.06372 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 141.7
[M+Na]+ 236.052938 149.9
[M-H]- 212.056444 144.8
[M+NH4]+ 231.097543 159.4
[M+K]+ 252.026878 145.0
[M+H-H2O]+ 196.060980 140.5
[M+HCOO]- 258.061921 166.5
[M+CH3COO]- 272.077571 179.5
[M+Na-2H]- 234.038386 148.5
[M]+ 213.06317142 144.0
[M]- 213.06426858 144.0
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