CID 38837

41294-13-7

Structural Information

Molecular Formula
C13H22ClNO2PS
SMILES
CCOP(=O)(C)SCC[N+](C)(C)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H22ClNO2PS/c1-5-17-18(4,16)19-11-10-15(2,3)13-8-6-12(14)7-9-13/h6-9H,5,10-11H2,1-4H3/q+1
InChIKey
PYPRHUGAPQZVBD-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.07974 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08702 168.1
[M+Na]+ 345.06896 175.0
[M-H]- 321.07246 172.3
[M+NH4]+ 340.11356 185.1
[M+K]+ 361.04290 165.7
[M+H-H2O]+ 305.07700 162.9
[M+HCOO]- 367.07794 186.6
[M+CH3COO]- 381.09359 203.6
[M+Na-2H]- 343.05441 172.3
[M]+ 322.07919 175.2
[M]- 322.08029 175.2
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.