CID 10354230

Des(isopropoxyethyl) bisoprolol

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)NCC(COC1=CC=C(C=C1)CO)O
InChI
InChI=1S/C13H21NO3/c1-10(2)14-7-12(16)9-17-13-5-3-11(8-15)4-6-13/h3-6,10,12,14-16H,7-9H2,1-2H3
InChIKey
XWWMQUXRXOEXDS-UHFFFAOYSA-N
Compound name
1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

239.15215 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 156.8
[M+Na]+ 262.14137 165.8
[M+NH4]+ 257.18597 163.1
[M+K]+ 278.11531 161.1
[M-H]- 238.14487 157.3
[M+Na-2H]- 260.12682 160.6
[M]+ 239.15160 157.8
[M]- 239.15270 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe