CID 53698

Cetamolol

Structural Information

Molecular Formula
C16H26N2O4
SMILES
CC(C)(C)NCC(COC1=CC=CC=C1OCC(=O)NC)O
InChI
InChI=1S/C16H26N2O4/c1-16(2,3)18-9-12(19)10-21-13-7-5-6-8-14(13)22-11-15(20)17-4/h5-8,12,18-19H,9-11H2,1-4H3,(H,17,20)
InChIKey
UWCBNAVPISMFJZ-UHFFFAOYSA-N
Compound name
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

15
References

4710
Patents

310.18927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.196546 175.3
[M+Na]+ 333.178488 178.4
[M-H]- 309.181994 176.8
[M+NH4]+ 328.223093 188.7
[M+K]+ 349.152428 177.2
[M+H-H2O]+ 293.186530 168.0
[M+HCOO]- 355.187471 195.6
[M+CH3COO]- 369.203121 209.2
[M+Na-2H]- 331.163936 177.8
[M]+ 310.18872142 177.8
[M]- 310.18981858 177.8
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