CID 67056

2-isopropyl-4,6-dinitrophenol

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)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3
InChIKey
HBYHYLBZPLCIEE-UHFFFAOYSA-N
Compound name
2,4-dinitro-6-propan-2-ylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

131
Patents

226.05898 Da
Monoisotopic Mass

3.1
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

literature stripe

Patent stripe

patents stripe