CID 21628210

Methyl 3-amino-4-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

349
Patents

276.96 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.96728 146.8
[M+Na]+ 299.94922 150.8
[M+NH4]+ 294.99382 150.2
[M+K]+ 315.92316 148.7
[M-H]- 275.95272 142.4
[M+Na-2H]- 297.93467 139.7
[M]+ 276.95945 144.9
[M]- 276.96055 144.9
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