CID 3018267

Ns00063487

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₅

SMILES

CCCCC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])O

InChI

InChI=1S/C10H12N2O5/c1-2-3-4-7-9(13)6-5-8(11(14)15)10(7)12(16)17/h5-6,13H,2-4H2,1H3

InChIKey

NWLDGJZRQLAACN-UHFFFAOYSA-N

Compound name

2-butyl-3,4-dinitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 58
Patents: 240.07462 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	241.081896	152.2
[M+Na]+	263.063838	158.5
[M-H]-	239.067344	154.8
[M+NH4]+	258.108443	167.2
[M+K]+	279.037778	148.4
[M+H-H2O]+	223.071880	155.0
[M+HCOO]-	285.072821	176.4
[M+CH3COO]-	299.088471	180.9
[M+Na-2H]-	261.049286	159.1
[M]+	240.07407142	150.4
[M]-	240.07516858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe