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
2
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]+ 263.175396 166.4
[M+Na]+ 285.157338 173.0
[M-H]- 261.160844 167.8
[M+NH4]+ 280.201943 180.5
[M+K]+ 301.131278 170.2
[M+H-H2O]+ 245.165380 153.6
[M+HCOO]- 307.166321 183.0
[M+CH3COO]- 321.181971 209.8
[M+Na-2H]- 283.142786 169.4
[M]+ 262.16757142 162.5
[M]- 262.16866858 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

patents stripe