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
2
Annotation Hits

50
References

179
Patents

638.8264 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.83368 183.4
[M+Na]+ 661.81562 170.2
[M-H]- 637.81912 173.2
[M+NH4]+ 656.86022 183.4
[M+K]+ 677.78956 183.1
[M+H-H2O]+ 621.82366 171.0
[M+HCOO]- 683.82460 186.5
[M+CH3COO]- 697.84025 236.5
[M+Na-2H]- 659.80107 164.1
[M]+ 638.82585 178.2
[M]- 638.82695 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe