CID 3045414

Meluadrine

Structural Information

Molecular Formula

C₁₂H₁₈ClNO₂

SMILES

CC(C)(C)NC[C@@H](C1=C(C=C(C=C1)O)Cl)O

InChI

InChI=1S/C12H18ClNO2/c1-12(2,3)14-7-11(16)9-5-4-8(15)6-10(9)13/h4-6,11,14-16H,7H2,1-3H3/t11-/m0/s1

InChIKey

LIXBJWRFCNRAPA-NSHDSACASA-N

Compound name

4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 2036
Patents: 243.1026 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	244.10988	154.9
[M+Na]+	266.09182	162.1
[M-H]-	242.09532	156.1
[M+NH4]+	261.13642	172.2
[M+K]+	282.06576	157.7
[M+H-H2O]+	226.09986	150.6
[M+HCOO]-	288.10080	169.8
[M+CH3COO]-	302.11645	190.9
[M+Na-2H]-	264.07727	158.4
[M]+	243.10205	155.9
[M]-	243.10315	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe