CID 12441786

67159-79-9

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC1(CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-])C

InChI

InChI=1S/C11H11NO3/c1-11(2)6-10(13)8-5-7(12(14)15)3-4-9(8)11/h3-5H,6H2,1-2H3

InChIKey

QPCPKZFKKMWXQT-UHFFFAOYSA-N

Compound name

3,3-dimethyl-6-nitro-2H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 205.0739 Da
Monoisotopic Mass: 2.4
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]+	206.081176	141.3
[M+Na]+	228.063118	150.7
[M-H]-	204.066624	146.8
[M+NH4]+	223.107723	164.8
[M+K]+	244.037058	144.3
[M+H-H2O]+	188.071160	141.6
[M+HCOO]-	250.072101	165.9
[M+CH3COO]-	264.087751	180.4
[M+Na-2H]-	226.048566	148.8
[M]+	205.07335142	141.1
[M]-	205.07444858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe