CID 207383

Brn 0500772

Structural Information

Molecular Formula
C14H12I4N2O4
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N2CCC[C@H]2C(=O)O)I)I
InChI
InChI=1S/C14H12I4N2O4/c1-19-12(21)6-8(15)10(17)7(11(18)9(6)16)13(22)20-4-2-3-5(20)14(23)24/h5H,2-4H2,1H3,(H,19,21)(H,23,24)/t5-/m0/s1
InChIKey
RAHFATRCAPPFEW-YFKPBYRVSA-N
Compound name
(2S)-1-[2,3,5,6-tetraiodo-4-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.6976 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.70488 185.8
[M+Na]+ 802.68682 171.3
[M-H]- 778.69032 178.7
[M+NH4]+ 797.73142 183.1
[M+K]+ 818.66076 185.3
[M+H-H2O]+ 762.69486 174.8
[M+HCOO]- 824.69580 184.6
[M+CH3COO]- 838.71145 245.8
[M+Na-2H]- 800.67227 166.1
[M]+ 779.69705 179.4
[M]- 779.69815 179.4
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.