CID 17835970

218797-78-5

Structural Information

Molecular Formula

C₁₁H₁₃NO

SMILES

CC(C)(C)OC1=CC=CC=C1C#N

InChI

InChI=1S/C11H13NO/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,1-3H3

InChIKey

SLIMDAGKDWKYHH-UHFFFAOYSA-N

Compound name

2-[(2-methylpropan-2-yl)oxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 175.09972 Da
Monoisotopic Mass: 2.5
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]+	176.10700	141.2
[M+Na]+	198.08894	151.3
[M-H]-	174.09244	144.9
[M+NH4]+	193.13354	159.9
[M+K]+	214.06288	148.8
[M+H-H2O]+	158.09698	129.5
[M+HCOO]-	220.09792	160.4
[M+CH3COO]-	234.11357	193.7
[M+Na-2H]-	196.07439	147.6
[M]+	175.09917	137.9
[M]-	175.10027	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe