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

20
Patents

191.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.10192 142.1
[M+Na]+ 214.08386 151.8
[M-H]- 190.08736 144.5
[M+NH4]+ 209.12846 159.5
[M+K]+ 230.05780 149.1
[M+H-H2O]+ 174.09190 130.2
[M+HCOO]- 236.09284 160.6
[M+CH3COO]- 250.10849 195.2
[M+Na-2H]- 212.06931 145.9
[M]+ 191.09409 138.6
[M]- 191.09519 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