CID 48220

N-allyl-2-allylthio-2-ethylbutyramide

Structural Information

Molecular Formula
C12H21NOS
SMILES
CCC(CC)(C(=O)NCC=C)SCC=C
InChI
InChI=1S/C12H21NOS/c1-5-9-13-11(14)12(7-3,8-4)15-10-6-2/h5-6H,1-2,7-10H2,3-4H3,(H,13,14)
InChIKey
YCMQWLGVGITCDP-UHFFFAOYSA-N
Compound name
2-ethyl-N-prop-2-enyl-2-prop-2-enylsulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.13438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.14166 156.0
[M+Na]+ 250.12360 160.8
[M-H]- 226.12710 155.6
[M+NH4]+ 245.16820 174.4
[M+K]+ 266.09754 157.3
[M+H-H2O]+ 210.13164 150.4
[M+HCOO]- 272.13258 171.6
[M+CH3COO]- 286.14823 193.5
[M+Na-2H]- 248.10905 156.4
[M]+ 227.13383 158.8
[M]- 227.13493 158.8
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.