CID 447358

2-dimethylamino-ethyl-diphosphate

Structural Information

Molecular Formula
C4H13NO7P2
SMILES
CN(C)CCOP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C4H13NO7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3-4H2,1-2H3,(H,9,10)(H2,6,7,8)
InChIKey
QGKJQRINUQGSJM-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

249.01672 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.02400 152.0
[M+Na]+ 272.00594 157.6
[M-H]- 248.00944 147.5
[M+NH4]+ 267.05054 160.3
[M+K]+ 287.97988 159.5
[M+H-H2O]+ 232.01398 143.0
[M+HCOO]- 294.01492 176.2
[M+CH3COO]- 308.03057 189.7
[M+Na-2H]- 269.99139 155.0
[M]+ 249.01617 157.7
[M]- 249.01727 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe