CID 10001761

25i-nboh

Structural Information

Molecular Formula
C17H20INO3
SMILES
COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I
InChI
InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3
InChIKey
FEUZHYRXGQTBRO-UHFFFAOYSA-N
Compound name
2-[[2-(4-iodo-2,5-dimethoxyphenyl)ethylamino]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

89
Patents

413.0488 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05608 187.2
[M+Na]+ 436.03802 186.9
[M-H]- 412.04152 185.2
[M+NH4]+ 431.08262 196.5
[M+K]+ 452.01196 188.9
[M+H-H2O]+ 396.04606 175.1
[M+HCOO]- 458.04700 204.7
[M+CH3COO]- 472.06265 214.1
[M+Na-2H]- 434.02347 177.5
[M]+ 413.04825 187.4
[M]- 413.04935 187.4
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