CID 15778903

(2s)-2-{[(4-methoxyphenyl)methyl]amino}-3-methylbutan-1-ol hydrochloride

Structural Information

Molecular Formula
C13H21NO2
SMILES
CC(C)[C@@H](CO)NCC1=CC=C(C=C1)OC
InChI
InChI=1S/C13H21NO2/c1-10(2)13(9-15)14-8-11-4-6-12(16-3)7-5-11/h4-7,10,13-15H,8-9H2,1-3H3/t13-/m1/s1
InChIKey
HWHMWXAXIFUCRV-CYBMUJFWSA-N
Compound name
(2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

223.15723 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.16451 154.0
[M+Na]+ 246.14645 158.7
[M-H]- 222.14995 155.8
[M+NH4]+ 241.19105 171.3
[M+K]+ 262.12039 156.9
[M+H-H2O]+ 206.15449 147.5
[M+HCOO]- 268.15543 175.2
[M+CH3COO]- 282.17108 192.6
[M+Na-2H]- 244.13190 156.5
[M]+ 223.15668 154.7
[M]- 223.15778 154.7
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