CID 31513

Dimetofrine

Structural Information

Molecular Formula
C11H17NO4
SMILES
CNCC(C1=CC(=C(C(=C1)OC)O)OC)O
InChI
InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3
InChIKey
ZKGDBJAHIIXDDW-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

887
Patents

227.11575 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.12303 149.7
[M+Na]+ 250.10497 156.7
[M-H]- 226.10847 151.1
[M+NH4]+ 245.14957 166.6
[M+K]+ 266.07891 155.3
[M+H-H2O]+ 210.11301 143.6
[M+HCOO]- 272.11395 171.4
[M+CH3COO]- 286.12960 189.9
[M+Na-2H]- 248.09042 152.8
[M]+ 227.11520 152.1
[M]- 227.11630 152.1
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