CID 3051642

2,6,7-triaza-1-phosphabicyclo(2.2.2)octane, 4-ethyl-2,6,7-trimethyl-, 1-sulfide

Structural Information

Molecular Formula
C9H20N3PS
SMILES
CCC12CN(P(=S)(N(C1)C)N(C2)C)C
InChI
InChI=1S/C9H20N3PS/c1-5-9-6-10(2)13(14,11(3)7-9)12(4)8-9/h5-8H2,1-4H3
InChIKey
CCERXMJIBPBFLH-UHFFFAOYSA-N
Compound name
4-ethyl-2,6,7-trimethyl-1-sulfanylidene-2,6,7-triaza-1lambda5-phosphabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.11156 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11884 150.2
[M+Na]+ 256.10078 157.4
[M-H]- 232.10428 142.0
[M+NH4]+ 251.14538 174.1
[M+K]+ 272.07472 155.5
[M+H-H2O]+ 216.10882 142.3
[M+HCOO]- 278.10976 158.8
[M+CH3COO]- 292.12541 159.7
[M+Na-2H]- 254.08623 156.1
[M]+ 233.11101 155.2
[M]- 233.11211 155.2
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.