CID 21114771

Ns00049662

Structural Information

Molecular Formula
C9H10N2O5
SMILES
CC(C)C1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C9H10N2O5/c1-5(2)8-7(12)4-3-6(10(13)14)9(8)11(15)16/h3-5,12H,1-2H3
InChIKey
PKUJUAXWHQSXFT-UHFFFAOYSA-N
Compound name
3,4-dinitro-2-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05898 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.066256 146.2
[M+Na]+ 249.048198 152.7
[M-H]- 225.051704 149.1
[M+NH4]+ 244.092803 161.8
[M+K]+ 265.022138 143.4
[M+H-H2O]+ 209.056240 149.5
[M+HCOO]- 271.057181 169.9
[M+CH3COO]- 285.072831 178.5
[M+Na-2H]- 247.033646 152.6
[M]+ 226.05843142 143.5
[M]- 226.05952858 143.5
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

No patent data available for this compound.