CID 118148

S-sec-butyl 3-methylbut-2-enethioate

Structural Information

Molecular Formula
C9H16OS
SMILES
CCC(C)SC(=O)C=C(C)C
InChI
InChI=1S/C9H16OS/c1-5-8(4)11-9(10)6-7(2)3/h6,8H,5H2,1-4H3
InChIKey
GGGWOXLORXHXFZ-UHFFFAOYSA-N
Compound name
S-butan-2-yl 3-methylbut-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

41
Patents

172.0922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.099476 139.5
[M+Na]+ 195.081418 145.4
[M-H]- 171.084924 139.8
[M+NH4]+ 190.126023 160.5
[M+K]+ 211.055358 144.1
[M+H-H2O]+ 155.089460 134.6
[M+HCOO]- 217.090401 154.4
[M+CH3COO]- 231.106051 181.5
[M+Na-2H]- 193.066866 138.1
[M]+ 172.09165142 142.0
[M]- 172.09274858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe