CID 3261553

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

Structural Information

Molecular Formula
C15H13IN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCNC2=CC=C(C=C2)I
InChI
InChI=1S/C15H13IN2O3/c16-12-4-6-13(7-5-12)17-9-8-15(19)11-2-1-3-14(10-11)18(20)21/h1-7,10,17H,8-9H2
InChIKey
RPQPLOOXBFGOSS-UHFFFAOYSA-N
Compound name
3-(4-iodoanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.9971 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00438 183.3
[M+Na]+ 418.98632 181.1
[M-H]- 394.98982 182.2
[M+NH4]+ 414.03092 192.2
[M+K]+ 434.96026 179.5
[M+H-H2O]+ 378.99436 175.3
[M+HCOO]- 440.99530 202.6
[M+CH3COO]- 455.01095 205.8
[M+Na-2H]- 416.97177 176.1
[M]+ 395.99655 178.7
[M]- 395.99765 178.7
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

No patent data available for this compound.