CID 521019

4-sec-butyl-2,6-dinitrophenol

Structural Information

Molecular Formula
C10H12N2O5
SMILES
CCC(C)C1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5/c1-3-6(2)7-4-8(11(14)15)10(13)9(5-7)12(16)17/h4-6,13H,3H2,1-2H3
InChIKey
WJRXGXYMRWUFQF-UHFFFAOYSA-N
Compound name
4-butan-2-yl-2,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
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 151.2
[M+Na]+ 263.06384 157.3
[M-H]- 239.06734 153.9
[M+NH4]+ 258.10844 166.2
[M+K]+ 279.03778 147.7
[M+H-H2O]+ 223.07188 154.2
[M+HCOO]- 285.07282 174.5
[M+CH3COO]- 299.08847 181.5
[M+Na-2H]- 261.04929 157.1
[M]+ 240.07407 148.8
[M]- 240.07517 148.8
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