CID 36811

Dobutamine

Structural Information

Molecular Formula
C18H23NO3
SMILES
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3
InChIKey
JRWZLRBJNMZMFE-UHFFFAOYSA-N
Compound name
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

6546
References

26261
Patents

301.1678 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 173.8
[M+Na]+ 324.15702 185.3
[M+NH4]+ 319.20162 180.3
[M+K]+ 340.13096 178.9
[M-H]- 300.16052 176.9
[M+Na-2H]- 322.14247 179.8
[M]+ 301.16725 176.2
[M]- 301.16835 176.2
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