CID 3047820

Penirolol

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CCC(C)(C)NCC(COC1=CC=CC=C1C#N)O
InChI
InChI=1S/C15H22N2O2/c1-4-15(2,3)17-10-13(18)11-19-14-8-6-5-7-12(14)9-16/h5-8,13,17-18H,4,10-11H2,1-3H3
InChIKey
MMKLQZPUMDLVHF-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

262.16812 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.17540 166.4
[M+Na]+ 285.15734 173.0
[M-H]- 261.16084 167.8
[M+NH4]+ 280.20194 180.5
[M+K]+ 301.13128 170.2
[M+H-H2O]+ 245.16538 153.6
[M+HCOO]- 307.16632 183.0
[M+CH3COO]- 321.18197 209.8
[M+Na-2H]- 283.14279 169.4
[M]+ 262.16757 162.5
[M]- 262.16867 162.5
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

No patent data available for this compound.