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
2
Annotation Hits

10
References

2113
Patents

243.1026 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.