CID 6438254

Cinamiodyl

Structural Information

Molecular Formula
C11H10I3NO2
SMILES
CC/C(=C\C1=C(C(=C(C=C1I)I)N)I)/C(=O)O
InChI
InChI=1S/C11H10I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h3-4H,2,15H2,1H3,(H,16,17)/b5-3+
InChIKey
WRRIFEUVZSLRCF-HWKANZROSA-N
Compound name
(2E)-2-[(3-amino-2,4,6-triiodophenyl)methylidene]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

568.7846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.79188 170.4
[M+Na]+ 591.77382 158.1
[M-H]- 567.77732 160.1
[M+NH4]+ 586.81842 171.9
[M+K]+ 607.74776 171.0
[M+H-H2O]+ 551.78186 158.4
[M+HCOO]- 613.78280 174.2
[M+CH3COO]- 627.79845 228.4
[M+Na-2H]- 589.75927 152.3
[M]+ 568.78405 163.7
[M]- 568.78515 163.7
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