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

78
Patents

234.93027 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.937546 135.4
[M+Na]+ 257.919488 148.6
[M-H]- 233.922994 142.2
[M+NH4]+ 252.964093 159.0
[M+K]+ 273.893428 137.4
[M+H-H2O]+ 217.927530 135.6
[M+HCOO]- 279.928471 154.0
[M+CH3COO]- 293.944121 186.2
[M+Na-2H]- 255.904936 138.3
[M]+ 234.92972142 155.9
[M]- 234.93081858 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