CID 3019784

Einecs 282-538-8

Structural Information

Molecular Formula
C13H19NO3
SMILES
CCC(C(=O)C1=CC(=C(C=C1)O)O)NC(C)C
InChI
InChI=1S/C13H19NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,14-16H,4H2,1-3H3
InChIKey
NHSSSPKMGHYPKB-UHFFFAOYSA-N
Compound name
1-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

237.13649 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 155.6
[M+Na]+ 260.125708 160.8
[M-H]- 236.129214 156.5
[M+NH4]+ 255.170313 171.7
[M+K]+ 276.099648 158.7
[M+H-H2O]+ 220.133750 149.6
[M+HCOO]- 282.134691 174.7
[M+CH3COO]- 296.150341 193.6
[M+Na-2H]- 258.111156 155.8
[M]+ 237.13594142 154.9
[M]- 237.13703858 154.9
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

patents stripe