CID 3341

Fenoldopam

Structural Information

Molecular Formula
C16H16ClNO3
SMILES
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
InChIKey
TVURRHSHRRELCG-UHFFFAOYSA-N
Compound name
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

803
References

9601
Patents

305.08188 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08916 166.0
[M+Na]+ 328.07110 178.1
[M+NH4]+ 323.11570 172.9
[M+K]+ 344.04504 172.9
[M-H]- 304.07460 168.3
[M+Na-2H]- 326.05655 171.2
[M]+ 305.08133 168.6
[M]- 305.08243 168.6
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