CID 3048396

Isobutyladrenaline

Structural Information

Molecular Formula
C13H21NO3
SMILES
CC(C)CN(C)CC(C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C13H21NO3/c1-9(2)7-14(3)8-13(17)10-4-5-11(15)12(16)6-10/h4-6,9,13,15-17H,7-8H2,1-3H3
InChIKey
AXANOVHCGVRAQM-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-[methyl(2-methylpropyl)amino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

239.15215 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 157.0
[M+Na]+ 262.14137 161.9
[M-H]- 238.14487 157.9
[M+NH4]+ 257.18597 173.1
[M+K]+ 278.11531 160.5
[M+H-H2O]+ 222.14941 150.9
[M+HCOO]- 284.15035 175.9
[M+CH3COO]- 298.16600 194.4
[M+Na-2H]- 260.12682 157.2
[M]+ 239.15160 157.0
[M]- 239.15270 157.0
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