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

114
Patents

261.92993 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.937206 143.3
[M+Na]+ 284.919148 155.7
[M-H]- 260.922654 150.3
[M+NH4]+ 279.963753 166.1
[M+K]+ 300.893088 145.4
[M+H-H2O]+ 244.927190 144.0
[M+HCOO]- 306.928131 160.5
[M+CH3COO]- 320.943781 188.7
[M+Na-2H]- 282.904596 145.5
[M]+ 261.92938142 166.1
[M]- 261.93047858 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