CID 58073920

Methyl 2,3-diamino-5-bromobenzoate

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)N)N
InChI
InChI=1S/C8H9BrN2O2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,10-11H2,1H3
InChIKey
GBHLKSOAANWXOZ-UHFFFAOYSA-N
Compound name
methyl 2,3-diamino-5-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

243.98474 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99202 143.5
[M+Na]+ 266.97396 154.9
[M-H]- 242.97746 149.3
[M+NH4]+ 262.01856 163.7
[M+K]+ 282.94790 143.6
[M+H-H2O]+ 226.98200 142.1
[M+HCOO]- 288.98294 165.8
[M+CH3COO]- 302.99859 193.7
[M+Na-2H]- 264.95941 148.0
[M]+ 243.98419 160.3
[M]- 243.98529 160.3
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