CID 211493

23217-79-0

Structural Information

Molecular Formula
C12H12I3NO3
SMILES
CC(C1=C(C(=C(C=C1I)I)N(C)C(=O)C)I)C(=O)O
InChI
InChI=1S/C12H12I3NO3/c1-5(12(18)19)9-7(13)4-8(14)11(10(9)15)16(3)6(2)17/h4-5H,1-3H3,(H,18,19)
InChIKey
CJGNNXCKYVIXSY-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(methyl)amino]-2,4,6-triiodophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

598.7951 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.80238 169.1
[M+Na]+ 621.78432 156.6
[M-H]- 597.78782 160.1
[M+NH4]+ 616.82892 170.5
[M+K]+ 637.75826 171.1
[M+H-H2O]+ 581.79236 157.1
[M+HCOO]- 643.79330 173.1
[M+CH3COO]- 657.80895 234.1
[M+Na-2H]- 619.76977 151.0
[M]+ 598.79455 164.6
[M]- 598.79565 164.6
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

patents stripe