CID 118658

S-isopropyl 3-methylbut-2-enethioate

Structural Information

Molecular Formula
C8H14OS
SMILES
CC(C)SC(=O)C=C(C)C
InChI
InChI=1S/C8H14OS/c1-6(2)5-8(9)10-7(3)4/h5,7H,1-4H3
InChIKey
IZVXTRDVESJRTA-UHFFFAOYSA-N
Compound name
S-propan-2-yl 3-methylbut-2-enethioate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

61
Patents

158.07654 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.083816 134.9
[M+Na]+ 181.065758 141.3
[M-H]- 157.069264 135.4
[M+NH4]+ 176.110363 156.5
[M+K]+ 197.039698 140.2
[M+H-H2O]+ 141.073800 130.2
[M+HCOO]- 203.074741 150.1
[M+CH3COO]- 217.090391 178.5
[M+Na-2H]- 179.051206 134.0
[M]+ 158.07599142 137.0
[M]- 158.07708858 137.0
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