CID 134495

Butoxamine

Structural Information

Molecular Formula
C15H25NO3
SMILES
C[C@@H]([C@@H](C1=C(C=CC(=C1)OC)OC)O)NC(C)(C)C
InChI
InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3/t10-,14-/m0/s1
InChIKey
TWUSDDMONZULSC-HZMBPMFUSA-N
Compound name
(1R,2S)-2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

234
References

2922
Patents

267.18344 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.19072 165.0
[M+Na]+ 290.17266 170.2
[M-H]- 266.17616 167.2
[M+NH4]+ 285.21726 181.0
[M+K]+ 306.14660 169.2
[M+H-H2O]+ 250.18070 158.9
[M+HCOO]- 312.18164 184.2
[M+CH3COO]- 326.19729 201.7
[M+Na-2H]- 288.15811 166.8
[M]+ 267.18289 167.7
[M]- 267.18399 167.7
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