CID 10093628

95034-25-6

Structural Information

Molecular Formula
C19H20INO2
SMILES
C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC(=C(C=C3)O)I
InChI
InChI=1S/C19H20INO2/c20-17-11-13(5-8-18(17)22)9-10-21-12-15-7-6-14-3-1-2-4-16(14)19(15)23/h1-5,8,11,15,21-22H,6-7,9-10,12H2
InChIKey
DUOOAUBZMQZYLO-UHFFFAOYSA-N
Compound name
2-[[2-(4-hydroxy-3-iodophenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

84
Patents

421.0539 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06118 188.2
[M+Na]+ 444.04312 193.7
[M+NH4]+ 439.08772 192.1
[M+K]+ 460.01706 188.1
[M-H]- 420.04662 187.0
[M+Na-2H]- 442.02857 181.8
[M]+ 421.05335 187.6
[M]- 421.05445 187.6
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