CID 6436657

Bunamiodyl

Structural Information

Molecular Formula

C₁₅H₁₆I₃NO₃

SMILES

CCCC(=O)NC1=C(C=C(C(=C1I)/C=C(\CC)/C(=O)O)I)I

InChI

InChI=1S/C15H16I3NO3/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22/h6-7H,3-5H2,1-2H3,(H,19,20)(H,21,22)/b8-6+

InChIKey

CWRBDUIQDIHWJZ-SOFGYWHQSA-N

Compound name

(2E)-2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methylidene]butanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 50
References: 188
Patents: 638.8264 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	639.833676	183.4
[M+Na]+	661.815618	170.2
[M-H]-	637.819124	173.2
[M+NH4]+	656.860223	183.4
[M+K]+	677.789558	183.1
[M+H-H2O]+	621.823660	171.0
[M+HCOO]-	683.824601	186.5
[M+CH3COO]-	697.840251	236.5
[M+Na-2H]-	659.801066	164.1
[M]+	638.82585142	178.2
[M]-	638.82694858	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe