CID 261822

35480-94-5

Structural Information

Molecular Formula

C₁₀H₁₃NO₂

SMILES

CC1=CC(=C(C=C1)C(C)C)[N+](=O)[O-]

InChI

InChI=1S/C10H13NO2/c1-7(2)9-5-4-8(3)6-10(9)11(12)13/h4-7H,1-3H3

InChIKey

CUZSBBKOVCAUGC-UHFFFAOYSA-N

Compound name

4-methyl-2-nitro-1-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 179.09464 Da
Monoisotopic Mass: 3.5
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]+	180.10192	137.1
[M+Na]+	202.08386	150.9
[M+NH4]+	197.12846	145.9
[M+K]+	218.05780	147.3
[M-H]-	178.08736	140.9
[M+Na-2H]-	200.06931	143.7
[M]+	179.09409	140.1
[M]-	179.09519	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe