CID 68555

Ibopamine

Structural Information

Molecular Formula
C17H25NO4
SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)CCNC)OC(=O)C(C)C
InChI
InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3
InChIKey
WDKXLLJDNUBYCY-UHFFFAOYSA-N
Compound name
[4-[2-(methylamino)ethyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

331
References

2428
Patents

307.17834 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.18562 174.2
[M+Na]+ 330.16756 182.8
[M+NH4]+ 325.21216 179.2
[M+K]+ 346.14150 178.9
[M-H]- 306.17106 174.2
[M+Na-2H]- 328.15301 176.6
[M]+ 307.17779 175.0
[M]- 307.17889 175.0
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