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

13
Patents

228.03824 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04552 144.6
[M+Na]+ 251.02746 151.0
[M-H]- 227.03096 146.2
[M+NH4]+ 246.07206 159.3
[M+K]+ 267.00140 141.0
[M+H-H2O]+ 211.03550 147.7
[M+HCOO]- 273.03644 168.2
[M+CH3COO]- 287.05209 174.2
[M+Na-2H]- 249.01291 152.5
[M]+ 228.03769 141.7
[M]- 228.03879 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