CID 57507899

25i-nbmd

Structural Information

Molecular Formula
C18H20INO4
SMILES
COC1=CC(=C(C=C1CCNCC2=C3C(=CC=C2)OCO3)OC)I
InChI
InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3
InChIKey
NJNMIPDEUMTYNV-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-4-ylmethyl)-2-(4-iodo-2,5-dimethoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

441.0437 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.05098 192.2
[M+Na]+ 464.03292 192.4
[M-H]- 440.03642 193.4
[M+NH4]+ 459.07752 201.2
[M+K]+ 480.00686 196.8
[M+H-H2O]+ 424.04096 180.7
[M+HCOO]- 486.04190 208.4
[M+CH3COO]- 500.05755 219.4
[M+Na-2H]- 462.01837 183.8
[M]+ 441.04315 195.2
[M]- 441.04425 195.2
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