CID 89225170

C25h30cli2no4

Structural Information

Molecular Formula
C25H29I2NO4
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[N+](CC)(CC)[O-])I
InChI
InChI=1S/C25H29I2NO4/c1-4-7-11-22-23(18-10-8-9-12-21(18)32-22)24(29)17-15-19(26)25(20(27)16-17)31-14-13-28(30,5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChIKey
HFKWXDIWKIYSGI-UHFFFAOYSA-N
Compound name
2-[4-(2-butyl-1-benzofuran-3-carbonyl)-2,6-diiodophenoxy]-N,N-diethylethanamine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

661.0186 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.025876 235.6
[M+Na]+ 684.007818 226.9
[M-H]- 660.011324 229.9
[M+NH4]+ 679.052423 236.3
[M+K]+ 699.981758 230.9
[M+H-H2O]+ 644.015860 224.5
[M+HCOO]- 706.016801 243.6
[M+CH3COO]- 720.032451 241.7
[M+Na-2H]- 681.993266 219.4
[M]+ 661.01805142 235.0
[M]- 661.01914858 235.0
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