CID 2736376

22098-10-8

Structural Information

Molecular Formula
C8H7BrO3S
SMILES
CCOC(=O)C(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C8H7BrO3S/c1-2-12-8(11)7(10)5-3-4-6(9)13-5/h3-4H,2H2,1H3
InChIKey
PMBGHMBDWGNJJE-UHFFFAOYSA-N
Compound name
ethyl 2-(5-bromothiophen-2-yl)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

261.92993 Da
Monoisotopic Mass

2.8
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

No literature data available for this compound.

Patent stripe

patents stripe