CID 13574117

Methyl 3-amino-2-bromobenzoate

Structural Information

Molecular Formula
C8H8BrNO2
SMILES
COC(=O)C1=C(C(=CC=C1)N)Br
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4H,10H2,1H3
InChIKey
NIXWZYZFLFEHMB-UHFFFAOYSA-N
Compound name
methyl 3-amino-2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

228.97385 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.98113 139.3
[M+Na]+ 251.96307 150.9
[M-H]- 227.96657 145.5
[M+NH4]+ 247.00767 160.6
[M+K]+ 267.93701 140.3
[M+H-H2O]+ 211.97111 138.9
[M+HCOO]- 273.97205 161.4
[M+CH3COO]- 287.98770 188.3
[M+Na-2H]- 249.94852 145.4
[M]+ 228.97330 157.6
[M]- 228.97440 157.6
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