CID 358637

Nsc618647

Structural Information

Molecular Formula
C27H27F12NO2
SMILES
CC(C)(C)C1=CC2=C(C(=C1)C(C(F)(F)F)(C(F)(F)F)O)NC(OC2(C(F)(F)F)C(F)(F)F)(C3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C27H27F12NO2/c1-19(2,3)15-12-16(21(41,24(28,29)30)25(31,32)33)18-17(13-15)22(26(34,35)36,27(37,38)39)42-23(40-18,20(4,5)6)14-10-8-7-9-11-14/h7-13,40-41H,1-6H3
InChIKey
MVWZIZIAULTPQD-UHFFFAOYSA-N
Compound name
2-[2,6-ditert-butyl-2-phenyl-4,4-bis(trifluoromethyl)-1H-3,1-benzoxazin-8-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.185 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.19228 242.3
[M+Na]+ 648.17422 251.1
[M-H]- 624.17772 233.0
[M+NH4]+ 643.21882 245.7
[M+K]+ 664.14816 246.2
[M+H-H2O]+ 608.18226 227.7
[M+HCOO]- 670.18320 231.6
[M+CH3COO]- 684.19885 255.1
[M+Na-2H]- 646.15967 246.7
[M]+ 625.18445 225.1
[M]- 625.18555 225.1
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.