CID 1558090

Nsc225077

Structural Information

Molecular Formula

C₁₇H₁₄O

SMILES

CC1=CC(=CC=C1)/C=C/2\CC3=CC=CC=C3C2=O

InChI

InChI=1S/C17H14O/c1-12-5-4-6-13(9-12)10-15-11-14-7-2-3-8-16(14)17(15)18/h2-10H,11H2,1H3/b15-10+

InChIKey

VVLDMLRTNDUXKS-XNTDXEJSSA-N

Compound name

(2E)-2-[(3-methylphenyl)methylidene]-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 234.10446 Da
Monoisotopic Mass: 4.2
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]+	235.11174	152.6
[M+Na]+	257.09368	161.8
[M-H]-	233.09718	160.6
[M+NH4]+	252.13828	173.5
[M+K]+	273.06762	156.1
[M+H-H2O]+	217.10172	146.1
[M+HCOO]-	279.10266	175.8
[M+CH3COO]-	293.11831	166.1
[M+Na-2H]-	255.07913	156.3
[M]+	234.10391	151.9
[M]-	234.10501	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe