CID 153917260

Methyl 3-butylthiophene-2-carboxylate

Structural Information

Molecular Formula
C10H14O2S
SMILES
CCCCC1=C(SC=C1)C(=O)OC
InChI
InChI=1S/C10H14O2S/c1-3-4-5-8-6-7-13-9(8)10(11)12-2/h6-7H,3-5H2,1-2H3
InChIKey
UYCRGMUYVKNDPU-UHFFFAOYSA-N
Compound name
methyl 3-butylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

198.07146 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.078736 144.2
[M+Na]+ 221.060678 152.4
[M-H]- 197.064184 148.3
[M+NH4]+ 216.105283 166.3
[M+K]+ 237.034618 150.5
[M+H-H2O]+ 181.068720 138.9
[M+HCOO]- 243.069661 163.5
[M+CH3COO]- 257.085311 182.7
[M+Na-2H]- 219.046126 144.3
[M]+ 198.07091142 149.4
[M]- 198.07200858 149.4
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