CID 4171414

Methyl 4-amino-3,5-diiodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

402.85663 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.86391 156.6
[M+Na]+ 425.84585 150.7
[M-H]- 401.84935 148.5
[M+NH4]+ 420.89045 165.2
[M+K]+ 441.81979 160.8
[M+H-H2O]+ 385.85389 144.9
[M+HCOO]- 447.85483 168.8
[M+CH3COO]- 461.87048 207.1
[M+Na-2H]- 423.83130 142.1
[M]+ 402.85608 152.1
[M]- 402.85718 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

patents stripe