CID 77730

4-isopropyl-2,6-dinitrophenol

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

0
References

13
Patents

226.05898 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06626 146.2
[M+Na]+ 249.04820 152.7
[M-H]- 225.05170 149.1
[M+NH4]+ 244.09280 161.8
[M+K]+ 265.02214 143.4
[M+H-H2O]+ 209.05624 149.5
[M+HCOO]- 271.05718 169.9
[M+CH3COO]- 285.07283 178.5
[M+Na-2H]- 247.03365 152.6
[M]+ 226.05843 143.5
[M]- 226.05953 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

No literature data available for this compound.

Patent stripe

patents stripe