CID 34498

Brn 2999827

Structural Information

Molecular Formula
C12H12I3NO3
SMILES
CCN(C1=C(C=C(C(=C1I)CC(=O)O)I)I)C(=O)C
InChI
InChI=1S/C12H12I3NO3/c1-3-16(6(2)17)12-9(14)5-8(13)7(11(12)15)4-10(18)19/h5H,3-4H2,1-2H3,(H,18,19)
InChIKey
NFKPJIQUXGRQFR-UHFFFAOYSA-N
Compound name
2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.7951 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.80238 171.5
[M+Na]+ 621.78432 159.1
[M-H]- 597.78782 162.3
[M+NH4]+ 616.82892 172.9
[M+K]+ 637.75826 173.3
[M+H-H2O]+ 581.79236 159.3
[M+HCOO]- 643.79330 176.0
[M+CH3COO]- 657.80895 233.6
[M+Na-2H]- 619.76977 153.8
[M]+ 598.79455 167.3
[M]- 598.79565 167.3
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.