CID 131273291

Methyl 5-amino-2-chloro-3-iodobenzoate hydrochloride

Structural Information

Molecular Formula
C8H7ClINO2
SMILES
COC(=O)C1=C(C(=CC(=C1)N)I)Cl
InChI
InChI=1S/C8H7ClINO2/c1-13-8(12)5-2-4(11)3-6(10)7(5)9/h2-3H,11H2,1H3
InChIKey
LEJYYNPAIGZSKO-UHFFFAOYSA-N
Compound name
methyl 5-amino-2-chloro-3-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.921 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.928276 150.1
[M+Na]+ 333.910218 153.1
[M-H]- 309.913724 147.1
[M+NH4]+ 328.954823 165.2
[M+K]+ 349.884158 155.6
[M+H-H2O]+ 293.918260 141.9
[M+HCOO]- 355.919201 165.2
[M+CH3COO]- 369.934851 194.2
[M+Na-2H]- 331.895666 141.6
[M]+ 310.92045142 149.8
[M]- 310.92154858 149.8
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.