CID 69069

Methyl 2-amino-3,5-dibromobenzoate

Structural Information

Molecular Formula
C8H7Br2NO2
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)Br)N
InChI
InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3
InChIKey
NGXVMFCGYYHEGC-UHFFFAOYSA-N
Compound name
methyl 2-amino-3,5-dibromobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

145
Patents

306.88434 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.89162 142.3
[M+Na]+ 329.87356 153.2
[M-H]- 305.87706 148.9
[M+NH4]+ 324.91816 160.8
[M+K]+ 345.84750 137.6
[M+H-H2O]+ 289.88160 149.1
[M+HCOO]- 351.88254 158.7
[M+CH3COO]- 365.89819 206.0
[M+Na-2H]- 327.85901 147.6
[M]+ 306.88379 176.0
[M]- 306.88489 176.0
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