CID 118480

33432-52-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

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

InChI

InChI=1S/C11H11NO3/c1-11(2,13)7-6-9-4-3-5-10(8-9)12(14)15/h3-5,8,13H,1-2H3

InChIKey

SFSQLOPNXVVBLC-UHFFFAOYSA-N

Compound name

2-methyl-4-(3-nitrophenyl)but-3-yn-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 205.0739 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]+	206.08118	143.6
[M+Na]+	228.06312	155.6
[M+NH4]+	223.10772	147.6
[M+K]+	244.03706	149.7
[M-H]-	204.06662	137.6
[M+Na-2H]-	226.04857	146.4
[M]+	205.07335	142.7
[M]-	205.07445	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe