CID 21916

Bufenadrine

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
2
Annotation Hits

0
References

39
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.