CID 847811

Methyl 2-amino-5-iodobenzoate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

327
Patents

276.96 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe