CID 38829

41294-08-0

Structural Information

Molecular Formula
C14H25NO2PS
SMILES
CCOP(=O)(C)SCC[N+](C)(C)C1=CC=CC(=C1)C
InChI
InChI=1S/C14H25NO2PS/c1-6-17-18(5,16)19-11-10-15(3,4)14-9-7-8-13(2)12-14/h7-9,12H,6,10-11H2,1-5H3/q+1
InChIKey
GZXINAJKPIKXDK-UHFFFAOYSA-N
Compound name
2-[ethoxy(methyl)phosphoryl]sulfanylethyl-dimethyl-(3-methylphenyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.13437 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14165 167.8
[M+Na]+ 325.12359 173.6
[M-H]- 301.12709 171.7
[M+NH4]+ 320.16819 184.7
[M+K]+ 341.09753 165.9
[M+H-H2O]+ 285.13163 161.5
[M+HCOO]- 347.13257 190.5
[M+CH3COO]- 361.14822 202.9
[M+Na-2H]- 323.10904 171.8
[M]+ 302.13382 173.3
[M]- 302.13492 173.3
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.