CID 18474982

Methyl 4-(5-bromothiophen-2-yl)butanoate

Structural Information

Molecular Formula
C9H11BrO2S
SMILES
COC(=O)CCCC1=CC=C(S1)Br
InChI
InChI=1S/C9H11BrO2S/c1-12-9(11)4-2-3-7-5-6-8(10)13-7/h5-6H,2-4H2,1H3
InChIKey
YDAYBTWNAFWLIX-UHFFFAOYSA-N
Compound name
methyl 4-(5-bromothiophen-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.9663 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97358 145.5
[M+Na]+ 284.95552 157.9
[M-H]- 260.95902 152.4
[M+NH4]+ 280.00012 168.7
[M+K]+ 300.92946 147.0
[M+H-H2O]+ 244.96356 146.1
[M+HCOO]- 306.96450 163.1
[M+CH3COO]- 320.98015 189.7
[M+Na-2H]- 282.94097 148.2
[M]+ 261.96575 168.6
[M]- 261.96685 168.6
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

No patent data available for this compound.