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
2
Annotation Hits

0
References

11
Patents

228.03824 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.045516 144.6
[M+Na]+ 251.027458 151.0
[M-H]- 227.030964 146.2
[M+NH4]+ 246.072063 159.3
[M+K]+ 267.001398 141.0
[M+H-H2O]+ 211.035500 147.7
[M+HCOO]- 273.036441 168.2
[M+CH3COO]- 287.052091 174.2
[M+Na-2H]- 249.012906 152.5
[M]+ 228.03769142 141.7
[M]- 228.03878858 141.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe