CID 10955309

171809-19-1

Structural Information

Molecular Formula

C₈H₈N₂O₆

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])CO)[N+](=O)[O-])CO

InChI

InChI=1S/C8H8N2O6/c11-3-5-1-7(9(13)14)6(4-12)8(2-5)10(15)16/h1-2,11-12H,3-4H2

InChIKey

QQASUCLSXQHIJQ-UHFFFAOYSA-N

Compound name

[4-(hydroxymethyl)-3,5-dinitrophenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 228.03824 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.04552	148.5
[M+Na]+	251.02746	154.9
[M+NH4]+	246.07206	157.3
[M+K]+	267.00140	164.5
[M-H]-	227.03096	144.0
[M+Na-2H]-	249.01291	151.2
[M]+	228.03769	150.2
[M]-	228.03879	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe