CID 18389

(3-amino-2,4,6-triiodophenyl)acetic acid

Structural Information

Molecular Formula
C8H6I3NO2
SMILES
C1=C(C(=C(C(=C1I)N)I)CC(=O)O)I
InChI
InChI=1S/C8H6I3NO2/c9-4-2-5(10)8(12)7(11)3(4)1-6(13)14/h2H,1,12H2,(H,13,14)
InChIKey
INVBOJSWUDDQJX-UHFFFAOYSA-N
Compound name
2-(3-amino-2,4,6-triiodophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

528.7533 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.76058 162.8
[M+Na]+ 551.74252 151.2
[M-H]- 527.74602 152.7
[M+NH4]+ 546.78712 165.3
[M+K]+ 567.71646 164.6
[M+H-H2O]+ 511.75056 151.0
[M+HCOO]- 573.75150 167.6
[M+CH3COO]- 587.76715 223.5
[M+Na-2H]- 549.72797 146.3
[M]+ 528.75275 156.3
[M]- 528.75385 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe