CID 66643911

4-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile

Structural Information

Molecular Formula
C11H13NO2
SMILES
CC(CO)C1=CC(=C(C=C1)C#N)OC
InChI
InChI=1S/C11H13NO2/c1-8(7-13)9-3-4-10(6-12)11(5-9)14-2/h3-5,8,13H,7H2,1-2H3
InChIKey
NMUZLQMNZSHYKL-UHFFFAOYSA-N
Compound name
4-(1-hydroxypropan-2-yl)-2-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

191.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.101916 142.1
[M+Na]+ 214.083858 151.8
[M-H]- 190.087364 144.5
[M+NH4]+ 209.128463 159.5
[M+K]+ 230.057798 149.1
[M+H-H2O]+ 174.091900 130.2
[M+HCOO]- 236.092841 160.6
[M+CH3COO]- 250.108491 195.2
[M+Na-2H]- 212.069306 145.9
[M]+ 191.09409142 138.6
[M]- 191.09518858 138.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe