CID 215002

Brn 2185618

Structural Information

Molecular Formula
C12H8I4N2O6
SMILES
C(C(=O)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)NCC(=O)O)I)I
InChI
InChI=1S/C12H8I4N2O6/c13-7-5(11(23)17-1-3(19)20)8(14)10(16)6(9(7)15)12(24)18-2-4(21)22/h1-2H2,(H,17,23)(H,18,24)(H,19,20)(H,21,22)
InChIKey
HVYCQUJGZACYSO-UHFFFAOYSA-N
Compound name
2-[[4-(carboxymethylcarbamoyl)-2,3,5,6-tetraiodobenzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

783.6561 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.66338 190.2
[M+Na]+ 806.64532 175.2
[M-H]- 782.64882 182.5
[M+NH4]+ 801.68992 186.8
[M+K]+ 822.61926 190.0
[M+H-H2O]+ 766.65336 179.2
[M+HCOO]- 828.65430 189.5
[M+CH3COO]- 842.66995 246.4
[M+Na-2H]- 804.63077 170.6
[M]+ 783.65555 184.5
[M]- 783.65665 184.5
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.