CID 18454722

46057-54-9

Structural Information

Molecular Formula

C₁₀H₁₁NO

SMILES

CC(C)C1=C(C=CC(=C1)C#N)O

InChI

InChI=1S/C10H11NO/c1-7(2)9-5-8(6-11)3-4-10(9)12/h3-5,7,12H,1-2H3

InChIKey

RHYWJKNWORGPOY-UHFFFAOYSA-N

Compound name

4-hydroxy-3-propan-2-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 161.08406 Da
Monoisotopic Mass: 2.3
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]+	162.09134	135.6
[M+Na]+	184.07328	145.9
[M-H]-	160.07678	138.3
[M+NH4]+	179.11788	154.2
[M+K]+	200.04722	142.8
[M+H-H2O]+	144.08132	124.2
[M+HCOO]-	206.08226	154.3
[M+CH3COO]-	220.09791	190.6
[M+Na-2H]-	182.05873	139.9
[M]+	161.08351	130.5
[M]-	161.08461	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe