CID 90436

24273-19-6

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₆

SMILES

CCCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C10H10N2O6/c1-2-3-10(13)18-9-5-4-7(11(14)15)6-8(9)12(16)17/h4-6H,2-3H2,1H3

InChIKey

SBVYGYGWGWKSIL-UHFFFAOYSA-N

Compound name

(2,4-dinitrophenyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 254.05388 Da
Monoisotopic Mass: 2.2
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]+	255.06116	154.7
[M+Na]+	277.04310	160.4
[M-H]-	253.04660	158.4
[M+NH4]+	272.08770	169.3
[M+K]+	293.01704	151.6
[M+H-H2O]+	237.05114	157.0
[M+HCOO]-	299.05208	179.7
[M+CH3COO]-	313.06773	183.5
[M+Na-2H]-	275.02855	161.7
[M]+	254.05333	154.1
[M]-	254.05443	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe