CID 57469209

25i-nbf

Structural Information

Molecular Formula
C17H19FINO2
SMILES
COC1=CC(=C(C=C1CCNCC2=CC=CC=C2F)OC)I
InChI
InChI=1S/C17H19FINO2/c1-21-16-10-15(19)17(22-2)9-12(16)7-8-20-11-13-5-3-4-6-14(13)18/h3-6,9-10,20H,7-8,11H2,1-2H3
InChIKey
LPBKNBHMWRBPHT-UHFFFAOYSA-N
Compound name
N-[(2-fluorophenyl)methyl]-2-(4-iodo-2,5-dimethoxyphenyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

415.04446 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.05174 184.0
[M+Na]+ 438.03368 184.4
[M-H]- 414.03718 182.0
[M+NH4]+ 433.07828 194.1
[M+K]+ 454.00762 186.2
[M+H-H2O]+ 398.04172 171.0
[M+HCOO]- 460.04266 201.9
[M+CH3COO]- 474.05831 216.9
[M+Na-2H]- 436.01913 174.4
[M]+ 415.04391 183.7
[M]- 415.04501 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe