CID 20042

4-tert-butyl-2,6-dinitrophenol

Structural Information

Molecular Formula
C10H12N2O5
SMILES
CC(C)(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
InChIKey
NJBDTWSOYUZQPM-UHFFFAOYSA-N
Compound name
4-tert-butyl-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

158
Patents

240.07462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.08190 150.0
[M+Na]+ 263.06384 156.9
[M-H]- 239.06734 153.2
[M+NH4]+ 258.10844 165.4
[M+K]+ 279.03778 147.3
[M+H-H2O]+ 223.07188 153.8
[M+HCOO]- 285.07282 172.9
[M+CH3COO]- 299.08847 180.2
[M+Na-2H]- 261.04929 158.9
[M]+ 240.07407 147.7
[M]- 240.07517 147.7
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