CID 11000339

Methyl 3-amino-5-iodobenzoate

Structural Information

Molecular Formula
C8H8INO2
SMILES
COC(=O)C1=CC(=CC(=C1)I)N
InChI
InChI=1S/C8H8INO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
InChIKey
RFXKJNIWKOHLFF-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

276.96 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.967276 147.1
[M+Na]+ 299.949218 148.4
[M-H]- 275.952724 143.8
[M+NH4]+ 294.993823 162.2
[M+K]+ 315.923158 152.8
[M+H-H2O]+ 259.957260 137.6
[M+HCOO]- 321.958201 166.3
[M+CH3COO]- 335.973851 189.5
[M+Na-2H]- 297.934666 139.3
[M]+ 276.95945142 144.4
[M]- 276.96054858 144.4
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

patents stripe