CID 50476

N-formyliopanoic acid

Structural Information

Molecular Formula
C12H12I3NO3
SMILES
CCC(CC1=C(C(=C(C=C1I)I)NC=O)I)C(=O)O
InChI
InChI=1S/C12H12I3NO3/c1-2-6(12(18)19)3-7-8(13)4-9(14)11(10(7)15)16-5-17/h4-6H,2-3H2,1H3,(H,16,17)(H,18,19)
InChIKey
TVEIMBJZPFOAOO-UHFFFAOYSA-N
Compound name
2-[(3-formamido-2,4,6-triiodophenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.7951 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.80238 188.2
[M+Na]+ 621.78432 177.0
[M+NH4]+ 616.82892 182.2
[M+K]+ 637.75826 181.5
[M-H]- 597.78782 174.3
[M+Na-2H]- 619.76977 167.9
[M]+ 598.79455 180.2
[M]- 598.79565 180.2
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.