CID 291147

Methyl 2-amino-3,5-diiodobenzoate

Structural Information

Molecular Formula
C8H7I2NO2
SMILES
COC(=O)C1=C(C(=CC(=C1)I)I)N
InChI
InChI=1S/C8H7I2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey
YGZBJXBPLSTHMS-UHFFFAOYSA-N
Compound name
methyl 2-amino-3,5-diiodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.85663 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.863906 156.6
[M+Na]+ 425.845848 150.7
[M-H]- 401.849354 148.5
[M+NH4]+ 420.890453 165.2
[M+K]+ 441.819788 160.8
[M+H-H2O]+ 385.853890 144.9
[M+HCOO]- 447.854831 168.8
[M+CH3COO]- 461.870481 207.1
[M+Na-2H]- 423.831296 142.1
[M]+ 402.85608142 152.1
[M]- 402.85717858 152.1
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.