CID 3073004

145430-05-3

Structural Information

Molecular Formula
C23H18F6NO3P
SMILES
C1=CC=C(C=C1)COC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H18F6NO3P/c24-22(25,26)21(23(27,28)29,30-20(31)33-16-17-10-4-1-5-11-17)34(32,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,30,31)
InChIKey
GZYRPVGTNHFDCN-UHFFFAOYSA-N
Compound name
benzyl 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

501.09283 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.10011 215.3
[M+Na]+ 524.08205 219.6
[M-H]- 500.08555 215.2
[M+NH4]+ 519.12665 220.8
[M+K]+ 540.05599 214.2
[M+H-H2O]+ 484.09009 198.4
[M+HCOO]- 546.09103 230.4
[M+CH3COO]- 560.10668 236.9
[M+Na-2H]- 522.06750 217.2
[M]+ 501.09228 207.4
[M]- 501.09338 207.4
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.