CID 86639542

1204343-94-1

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CC1(C2=C(CO1)C=CC(=C2)C=O)C

InChI

InChI=1S/C11H12O2/c1-11(2)10-5-8(6-12)3-4-9(10)7-13-11/h3-6H,7H2,1-2H3

InChIKey

AFCUNSBUPXWWBE-UHFFFAOYSA-N

Compound name

3,3-dimethyl-1H-2-benzofuran-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 176.08372 Da
Monoisotopic Mass: 1.2
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]+	177.090996	134.3
[M+Na]+	199.072938	144.5
[M-H]-	175.076444	140.2
[M+NH4]+	194.117543	158.6
[M+K]+	215.046878	143.1
[M+H-H2O]+	159.080980	130.1
[M+HCOO]-	221.081921	157.2
[M+CH3COO]-	235.097571	180.0
[M+Na-2H]-	197.058386	142.0
[M]+	176.08317142	136.9
[M]-	176.08426858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe