CID 4193748

Tetraisopropyldichloromethylenebisphosphonate

Structural Information

Molecular Formula
C13H28Cl2O6P2
SMILES
CC(C)OP(=O)(C(P(=O)(OC(C)C)OC(C)C)(Cl)Cl)OC(C)C
InChI
InChI=1S/C13H28Cl2O6P2/c1-9(2)18-22(16,19-10(3)4)13(14,15)23(17,20-11(5)6)21-12(7)8/h9-12H,1-8H3
InChIKey
OMTPMIYCEZYHFY-UHFFFAOYSA-N
Compound name
2-[[dichloro-di(propan-2-yloxy)phosphorylmethyl]-propan-2-yloxyphosphoryl]oxypropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

412.07382 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08110 189.1
[M+Na]+ 435.06304 196.5
[M-H]- 411.06654 193.1
[M+NH4]+ 430.10764 202.4
[M+K]+ 451.03698 193.4
[M+H-H2O]+ 395.07108 176.6
[M+HCOO]- 457.07202 202.7
[M+CH3COO]- 471.08767 224.2
[M+Na-2H]- 433.04849 181.0
[M]+ 412.07327 196.6
[M]- 412.07437 196.6
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