CID 13727591

Methyl 5-(2-bromoacetyl)thiophene-2-carboxylate

Structural Information

Molecular Formula
C8H7BrO3S
SMILES
COC(=O)C1=CC=C(S1)C(=O)CBr
InChI
InChI=1S/C8H7BrO3S/c1-12-8(11)7-3-2-6(13-7)5(10)4-9/h2-3H,4H2,1H3
InChIKey
KKPYVZJBLYIYRX-UHFFFAOYSA-N
Compound name
methyl 5-(2-bromoacetyl)thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

261.92993 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.93721 143.3
[M+Na]+ 284.91915 155.7
[M-H]- 260.92265 150.3
[M+NH4]+ 279.96375 166.1
[M+K]+ 300.89309 145.4
[M+H-H2O]+ 244.92719 144.0
[M+HCOO]- 306.92813 160.5
[M+CH3COO]- 320.94378 188.7
[M+Na-2H]- 282.90460 145.5
[M]+ 261.92938 166.1
[M]- 261.93048 166.1
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