CID 53346568

Methyl 3-amino-4-bromothiophene-2-carboxylate

Structural Information

Molecular Formula
C6H6BrNO2S
SMILES
COC(=O)C1=C(C(=CS1)Br)N
InChI
InChI=1S/C6H6BrNO2S/c1-10-6(9)5-4(8)3(7)2-11-5/h2H,8H2,1H3
InChIKey
LWSWLXPUUCBUPI-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-bromothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

234.93027 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.93755 135.4
[M+Na]+ 257.91949 148.6
[M-H]- 233.92299 142.2
[M+NH4]+ 252.96409 159.0
[M+K]+ 273.89343 137.4
[M+H-H2O]+ 217.92753 135.6
[M+HCOO]- 279.92847 154.0
[M+CH3COO]- 293.94412 186.2
[M+Na-2H]- 255.90494 138.3
[M]+ 234.92972 155.9
[M]- 234.93082 155.9
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

patents stripe