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]+ 238.14377 155.6
[M+Na]+ 260.12571 160.8
[M-H]- 236.12921 156.5
[M+NH4]+ 255.17031 171.7
[M+K]+ 276.09965 158.7
[M+H-H2O]+ 220.13375 149.6
[M+HCOO]- 282.13469 174.7
[M+CH3COO]- 296.15034 193.6
[M+Na-2H]- 258.11116 155.8
[M]+ 237.13594 154.9
[M]- 237.13704 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