CID 165820566

Methyl2-amino-5-bromo-3-ethynylbenzoate

Structural Information

Molecular Formula
C10H8BrNO2
SMILES
COC(=O)C1=CC(=CC(=C1N)C#C)Br
InChI
InChI=1S/C10H8BrNO2/c1-3-6-4-7(11)5-8(9(6)12)10(13)14-2/h1,4-5H,12H2,2H3
InChIKey
CMIWKGZHJKETPA-UHFFFAOYSA-N
Compound name
methyl 2-amino-5-bromo-3-ethynylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.97385 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.98113 145.3
[M+Na]+ 275.96307 159.2
[M-H]- 251.96657 148.8
[M+NH4]+ 271.00767 163.5
[M+K]+ 291.93701 147.2
[M+H-H2O]+ 235.97111 138.8
[M+HCOO]- 297.97205 163.5
[M+CH3COO]- 311.98770 200.3
[M+Na-2H]- 273.94852 148.9
[M]+ 252.97330 156.9
[M]- 252.97440 156.9
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.