CID 115794

1,2-dibromo-3-tert-butoxy-2-chloropropyl dimethyl phosphate

Structural Information

Molecular Formula
C9H18Br2ClO5P
SMILES
CC(C)(C)OCC(C(OP(=O)(OC)OC)Br)(Cl)Br
InChI
InChI=1S/C9H18Br2ClO5P/c1-8(2,3)16-6-9(11,12)7(10)17-18(13,14-4)15-5/h7H,6H2,1-5H3
InChIKey
DEDSYEQZXYHPOQ-UHFFFAOYSA-N
Compound name
[1,2-dibromo-2-chloro-3-[(2-methylpropan-2-yl)oxy]propyl] dimethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

429.8947 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.90198 188.4
[M+Na]+ 452.88392 199.0
[M-H]- 428.88742 191.8
[M+NH4]+ 447.92852 204.6
[M+K]+ 468.85786 182.7
[M+H-H2O]+ 412.89196 194.5
[M+HCOO]- 474.89290 199.8
[M+CH3COO]- 488.90855 219.5
[M+Na-2H]- 450.86937 191.8
[M]+ 429.89415 228.5
[M]- 429.89525 228.5
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