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 176.3
[M+Na]+ 621.78432 163.7
[M-H]- 597.78782 166.2
[M+NH4]+ 616.82892 177.2
[M+K]+ 637.75826 177.0
[M+H-H2O]+ 581.79236 164.0
[M+HCOO]- 643.79330 180.3
[M+CH3COO]- 657.80895 232.0
[M+Na-2H]- 619.76977 158.5
[M]+ 598.79455 171.3
[M]- 598.79565 171.3
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.