CID 3042596

1,3-propanediol, 2-dimethylamino-2-(hydroxymethyl)-, cyclic phosphate (1:1)

Structural Information

Molecular Formula
C6H12NO4P
SMILES
CN(C)C12COP(=O)(OC1)OC2
InChI
InChI=1S/C6H12NO4P/c1-7(2)6-3-9-12(8,10-4-6)11-5-6/h3-5H2,1-2H3
InChIKey
WTDMRPQYSNBOOF-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1-oxo-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octan-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

193.0504 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.05768 137.7
[M+Na]+ 216.03962 143.4
[M-H]- 192.04312 137.0
[M+NH4]+ 211.08422 162.0
[M+K]+ 232.01356 147.9
[M+H-H2O]+ 176.04766 130.6
[M+HCOO]- 238.04860 155.0
[M+CH3COO]- 252.06425 190.1
[M+Na-2H]- 214.02507 151.3
[M]+ 193.04985 144.5
[M]- 193.05095 144.5
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

patents stripe