CID 22076

Diethyl phosphostigmine methylsulfate

Structural Information

Molecular Formula
C13H23NO4P
SMILES
CCOP(=O)(OCC)OC1=CC=CC(=C1)[N+](C)(C)C
InChI
InChI=1S/C13H23NO4P/c1-6-16-19(15,17-7-2)18-13-10-8-9-12(11-13)14(3,4)5/h8-11H,6-7H2,1-5H3/q+1
InChIKey
SPZRGRWVYRXNIV-UHFFFAOYSA-N
Compound name
(3-diethoxyphosphoryloxyphenyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.13647 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.14375 166.5
[M+Na]+ 311.12569 172.8
[M-H]- 287.12919 170.6
[M+NH4]+ 306.17029 183.4
[M+K]+ 327.09963 167.4
[M+H-H2O]+ 271.13373 160.7
[M+HCOO]- 333.13467 194.8
[M+CH3COO]- 347.15032 200.2
[M+Na-2H]- 309.11114 174.1
[M]+ 288.13592 173.0
[M]- 288.13702 173.0
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.