CID 5467354

Nsc651006

Structural Information

Molecular Formula
C11H18O2S
SMILES
C/C(=C\C(=O)OC)/CCC1C(S1)(C)C
InChI
InChI=1S/C11H18O2S/c1-8(7-10(12)13-4)5-6-9-11(2,3)14-9/h7,9H,5-6H2,1-4H3/b8-7+
InChIKey
KHXRTZFWNFCGFH-BQYQJAHWSA-N
Compound name
methyl (E)-5-(3,3-dimethylthiiran-2-yl)-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.10275 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.11003 145.0
[M+Na]+ 237.09197 153.2
[M-H]- 213.09547 149.5
[M+NH4]+ 232.13657 161.5
[M+K]+ 253.06591 151.2
[M+H-H2O]+ 197.10001 140.1
[M+HCOO]- 259.10095 160.7
[M+CH3COO]- 273.11660 190.6
[M+Na-2H]- 235.07742 145.7
[M]+ 214.10220 152.2
[M]- 214.10330 152.2
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.