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
8
Annotation Hits

6556
References

26572
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 172.3
[M+Na]+ 324.15702 177.1
[M-H]- 300.16052 174.8
[M+NH4]+ 319.20162 185.0
[M+K]+ 340.13096 172.1
[M+H-H2O]+ 284.16506 164.7
[M+HCOO]- 346.16600 191.3
[M+CH3COO]- 360.18165 202.3
[M+Na-2H]- 322.14247 173.8
[M]+ 301.16725 171.3
[M]- 301.16835 171.3
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

No patent data available for this compound.