CID 34500

Brn 3013576

Structural Information

Molecular Formula
C17H14I3NO3
SMILES
CC(=O)N(CC1=CC=CC=C1)C2=C(C=C(C(=C2I)CC(=O)O)I)I
InChI
InChI=1S/C17H14I3NO3/c1-10(22)21(9-11-5-3-2-4-6-11)17-14(19)8-13(18)12(16(17)20)7-15(23)24/h2-6,8H,7,9H2,1H3,(H,23,24)
InChIKey
WPUJBEYLMDWODI-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(benzyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.8108 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.81808 199.8
[M+Na]+ 683.80002 186.3
[M-H]- 659.80352 191.2
[M+NH4]+ 678.84462 198.8
[M+K]+ 699.77396 199.3
[M+H-H2O]+ 643.80806 185.6
[M+HCOO]- 705.80900 203.2
[M+CH3COO]- 719.82465 239.6
[M+Na-2H]- 681.78547 180.5
[M]+ 660.81025 194.2
[M]- 660.81135 194.2
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.