CID 64846

Brn 2787157

Structural Information

Molecular Formula
C18H17I3N2O3
SMILES
CCC(CC1=CC(=CC=C1)NC(=O)C2=C(C(=C(C=C2I)I)N)I)C(=O)O
InChI
InChI=1S/C18H17I3N2O3/c1-2-10(18(25)26)6-9-4-3-5-11(7-9)23-17(24)14-12(19)8-13(20)16(22)15(14)21/h3-5,7-8,10H,2,6,22H2,1H3,(H,23,24)(H,25,26)
InChIKey
IGJCELRBMHIAHU-UHFFFAOYSA-N
Compound name
2-[[3-[(3-amino-2,4,6-triiodobenzoyl)amino]phenyl]methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.8373 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.84458 213.5
[M+Na]+ 712.82652 199.4
[M-H]- 688.83002 204.2
[M+NH4]+ 707.87112 211.1
[M+K]+ 728.80046 211.7
[M+H-H2O]+ 672.83456 199.1
[M+HCOO]- 734.83550 215.8
[M+CH3COO]- 748.85115 243.6
[M+Na-2H]- 710.81197 192.2
[M]+ 689.83675 206.1
[M]- 689.83785 206.1
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.