CID 41570

2,5-dimethyl-3-thioisovalerylfuran

Structural Information

Molecular Formula
C11H16O2S
SMILES
CC1=CC(=C(O1)C)SC(=O)CC(C)C
InChI
InChI=1S/C11H16O2S/c1-7(2)5-11(12)14-10-6-8(3)13-9(10)4/h6-7H,5H2,1-4H3
InChIKey
XFNLWIPNTYNNJX-UHFFFAOYSA-N
Compound name
S-(2,5-dimethylfuran-3-yl) 3-methylbutanethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

46
Patents

212.0871 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09438 147.8
[M+Na]+ 235.07632 156.3
[M-H]- 211.07982 152.8
[M+NH4]+ 230.12092 168.3
[M+K]+ 251.05026 155.5
[M+H-H2O]+ 195.08436 142.9
[M+HCOO]- 257.08530 164.9
[M+CH3COO]- 271.10095 187.7
[M+Na-2H]- 233.06177 146.7
[M]+ 212.08655 153.6
[M]- 212.08765 153.6
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