CID 102302

Medemo

Structural Information

Molecular Formula
C7H18NO2PS
SMILES
CCOP(=O)(C)SCCN(C)C
InChI
InChI=1S/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3
InChIKey
PKDYQTANBZBIRM-UHFFFAOYSA-N
Compound name
2-[ethoxy(methyl)phosphoryl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

13
Patents

211.07959 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08687 147.1
[M+Na]+ 234.06881 153.2
[M-H]- 210.07231 147.7
[M+NH4]+ 229.11341 167.5
[M+K]+ 250.04275 153.4
[M+H-H2O]+ 194.07685 139.1
[M+HCOO]- 256.07779 171.2
[M+CH3COO]- 270.09344 192.7
[M+Na-2H]- 232.05426 147.2
[M]+ 211.07904 154.3
[M]- 211.08014 154.3
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