CID 71227

Adimolol hydrochloride

Structural Information

Molecular Formula
C25H29N3O3
SMILES
CC(C)(CCN1C2=CC=CC=C2NC1=O)NCC(COC3=CC=CC4=CC=CC=C43)O
InChI
InChI=1S/C25H29N3O3/c1-25(2,14-15-28-22-12-6-5-11-21(22)27-24(28)30)26-16-19(29)17-31-23-13-7-9-18-8-3-4-10-20(18)23/h3-13,19,26,29H,14-17H2,1-2H3,(H,27,30)
InChIKey
YWRIUGFSIQMHJK-UHFFFAOYSA-N
Compound name
3-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-methylbutyl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

186
Patents

419.2209 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.22818 202.7
[M+Na]+ 442.21012 208.4
[M-H]- 418.21362 205.9
[M+NH4]+ 437.25472 212.0
[M+K]+ 458.18406 201.6
[M+H-H2O]+ 402.21816 193.1
[M+HCOO]- 464.21910 218.2
[M+CH3COO]- 478.23475 225.6
[M+Na-2H]- 440.19557 207.0
[M]+ 419.22035 205.4
[M]- 419.22145 205.4
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