CID 21916

Bufenadrine hydrochloride

Structural Information

Molecular Formula
C21H29NO
SMILES
CC(C)(C)C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C)C
InChI
InChI=1S/C21H29NO/c1-21(2,3)19-14-10-9-13-18(19)20(23-16-15-22(4)5)17-11-7-6-8-12-17/h6-14,20H,15-16H2,1-5H3
InChIKey
OGNRRAFRDFGFKA-UHFFFAOYSA-N
Compound name
2-[(2-tert-butylphenyl)-phenylmethoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

311.2249 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.23218 179.2
[M+Na]+ 334.21412 183.1
[M-H]- 310.21762 186.4
[M+NH4]+ 329.25872 194.1
[M+K]+ 350.18806 180.5
[M+H-H2O]+ 294.22216 170.7
[M+HCOO]- 356.22310 200.3
[M+CH3COO]- 370.23875 215.0
[M+Na-2H]- 332.19957 181.8
[M]+ 311.22435 181.9
[M]- 311.22545 181.9
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