CID 3051048

67242-47-1

Structural Information

Molecular Formula
C8H16NO2PS
SMILES
CC(=CC(=O)P(=O)(N(C)C)SC)C
InChI
InChI=1S/C8H16NO2PS/c1-7(2)6-8(10)12(11,13-5)9(3)4/h6H,1-5H3
InChIKey
JMCFYFQNYKHJKH-UHFFFAOYSA-N
Compound name
1-[dimethylamino(methylsulfanyl)phosphoryl]-3-methylbut-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.06393 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07121 148.3
[M+Na]+ 244.05315 154.1
[M-H]- 220.05665 149.0
[M+NH4]+ 239.09775 168.1
[M+K]+ 260.02709 153.8
[M+H-H2O]+ 204.06119 140.6
[M+HCOO]- 266.06213 170.4
[M+CH3COO]- 280.07778 194.6
[M+Na-2H]- 242.03860 145.9
[M]+ 221.06338 153.2
[M]- 221.06448 153.2
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.