CID 3073005

Carbamic acid, (1-(diphenylphosphinyl)-2,2,2-trifluoro-1-(trifluoromethyl)ethyl)-, butyl ester

Structural Information

Molecular Formula
C20H20F6NO3P
SMILES
CCCCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C20H20F6NO3P/c1-2-3-14-30-17(28)27-18(19(21,22)23,20(24,25)26)31(29,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3,(H,27,28)
InChIKey
OTSQJIXNOPQACF-UHFFFAOYSA-N
Compound name
butyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1085 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.11578 208.5
[M+Na]+ 490.09772 213.1
[M-H]- 466.10122 205.4
[M+NH4]+ 485.14232 216.1
[M+K]+ 506.07166 208.5
[M+H-H2O]+ 450.10576 193.1
[M+HCOO]- 512.10670 223.6
[M+CH3COO]- 526.12235 232.3
[M+Na-2H]- 488.08317 209.7
[M]+ 467.10795 202.2
[M]- 467.10905 202.2
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.