CID 20158931

Methyl 3-amino-5-bromothiophene-2-carboxylate

Structural Information

Molecular Formula
C6H6BrNO2S
SMILES
COC(=O)C1=C(C=C(S1)Br)N
InChI
InChI=1S/C6H6BrNO2S/c1-10-6(9)5-3(8)2-4(7)11-5/h2H,8H2,1H3
InChIKey
RZYLOBBUEWSONL-UHFFFAOYSA-N
Compound name
methyl 3-amino-5-bromothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

276
Patents

234.93027 Da
Monoisotopic Mass

2.7
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

literature stripe

Patent stripe

patents stripe