CID 27716

2-(cyclohexylamino)-3',4'-dihydroxyacetophenone hydrochloride

Structural Information

Molecular Formula
C14H19NO3
SMILES
C1CCC(CC1)NCC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C14H19NO3/c16-12-7-6-10(8-13(12)17)14(18)9-15-11-4-2-1-3-5-11/h6-8,11,15-17H,1-5,9H2
InChIKey
ITQFZQPBSLIEMU-UHFFFAOYSA-N
Compound name
2-(cyclohexylamino)-1-(3,4-dihydroxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

249.13649 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.143766 156.7
[M+Na]+ 272.125708 160.2
[M-H]- 248.129214 159.8
[M+NH4]+ 267.170313 171.7
[M+K]+ 288.099648 156.7
[M+H-H2O]+ 232.133750 149.7
[M+HCOO]- 294.134691 174.6
[M+CH3COO]- 308.150341 191.7
[M+Na-2H]- 270.111156 158.7
[M]+ 249.13594142 150.9
[M]- 249.13703858 150.9
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