CID 3073006

145430-08-6

Structural Information

Molecular Formula
C21H22F6NO3P
SMILES
CC(C)CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C21H22F6NO3P/c1-15(2)13-14-31-18(29)28-19(20(22,23)24,21(25,26)27)32(30,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,28,29)
InChIKey
RXYZJSFQYLLONF-UHFFFAOYSA-N
Compound name
3-methylbutyl 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

481.12415 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.13143 211.6
[M+Na]+ 504.11337 215.5
[M-H]- 480.11687 208.4
[M+NH4]+ 499.15797 218.6
[M+K]+ 520.08731 211.4
[M+H-H2O]+ 464.12141 196.3
[M+HCOO]- 526.12235 225.5
[M+CH3COO]- 540.13800 235.9
[M+Na-2H]- 502.09882 211.4
[M]+ 481.12360 205.1
[M]- 481.12470 205.1
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.