CID 4558744

3-(4-iodoanilino)-1-(4-methoxyphenyl)-1-propanone

Structural Information

Molecular Formula
C16H16INO2
SMILES
COC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)I
InChI
InChI=1S/C16H16INO2/c1-20-15-8-2-12(3-9-15)16(19)10-11-18-14-6-4-13(17)5-7-14/h2-9,18H,10-11H2,1H3
InChIKey
RHEBMVZRIRHGFK-UHFFFAOYSA-N
Compound name
3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.02258 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.02986 176.6
[M+Na]+ 404.01180 175.6
[M-H]- 380.01530 175.4
[M+NH4]+ 399.05640 187.2
[M+K]+ 419.98574 177.8
[M+H-H2O]+ 364.01984 164.5
[M+HCOO]- 426.02078 195.0
[M+CH3COO]- 440.03643 209.4
[M+Na-2H]- 401.99725 168.2
[M]+ 381.02203 174.9
[M]- 381.02313 174.9
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

No patent data available for this compound.