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]+ 262.973576 145.5
[M+Na]+ 284.955518 157.9
[M-H]- 260.959024 152.4
[M+NH4]+ 280.000123 168.7
[M+K]+ 300.929458 147.0
[M+H-H2O]+ 244.963560 146.1
[M+HCOO]- 306.964501 163.1
[M+CH3COO]- 320.980151 189.7
[M+Na-2H]- 282.940966 148.2
[M]+ 261.96575142 168.6
[M]- 261.96684858 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

patents stripe