CID 68754469

Methyl 4-amino-3-bromo-5-iodobenzoate

Structural Information

Molecular Formula
C8H7BrINO2
SMILES
COC(=O)C1=CC(=C(C(=C1)I)N)Br
InChI
InChI=1S/C8H7BrINO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3
InChIKey
VQDXJUCZOAEOKV-UHFFFAOYSA-N
Compound name
methyl 4-amino-3-bromo-5-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

354.87048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.87776 156.1
[M+Na]+ 377.85970 161.2
[M-H]- 353.86320 155.7
[M+NH4]+ 372.90430 172.0
[M+K]+ 393.83364 156.3
[M+H-H2O]+ 337.86774 151.7
[M+HCOO]- 399.86868 172.9
[M+CH3COO]- 413.88433 199.7
[M+Na-2H]- 375.84515 149.3
[M]+ 354.86993 171.2
[M]- 354.87103 171.2
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