CID 3023341

Isobutyl 3-thienylacetate

Structural Information

Molecular Formula
C10H14O2S
SMILES
CC(C)COC(=O)CC1=CSC=C1
InChI
InChI=1S/C10H14O2S/c1-8(2)6-12-10(11)5-9-3-4-13-7-9/h3-4,7-8H,5-6H2,1-2H3
InChIKey
DEPSFIADZHYHQA-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-thiophen-3-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.07146 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.078736 145.7
[M+Na]+ 221.060678 152.7
[M-H]- 197.064184 149.5
[M+NH4]+ 216.105283 167.3
[M+K]+ 237.034618 151.3
[M+H-H2O]+ 181.068720 140.2
[M+HCOO]- 243.069661 164.0
[M+CH3COO]- 257.085311 182.4
[M+Na-2H]- 219.046126 145.3
[M]+ 198.07091142 149.9
[M]- 198.07200858 149.9
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.