CID 162342429

2750161-92-1

Structural Information

Molecular Formula
C22H25F3NO
SMILES
CC(C)(C)C1=CC(=C2C(=C1)[N+](=CO2)C3=CC=C(C=C3)C(F)(F)F)C(C)(C)C
InChI
InChI=1S/C22H25F3NO/c1-20(2,3)15-11-17(21(4,5)6)19-18(12-15)26(13-27-19)16-9-7-14(8-10-16)22(23,24)25/h7-13H,1-6H3/q+1
InChIKey
CKBKMGCQKXNBHZ-UHFFFAOYSA-N
Compound name
5,7-ditert-butyl-3-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1888 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.19608 191.8
[M+Na]+ 399.17802 202.3
[M-H]- 375.18152 196.5
[M+NH4]+ 394.22262 204.9
[M+K]+ 415.15196 192.4
[M+H-H2O]+ 359.18606 185.2
[M+HCOO]- 421.18700 205.0
[M+CH3COO]- 435.20265 213.3
[M+Na-2H]- 397.16347 198.7
[M]+ 376.18825 192.3
[M]- 376.18935 192.3
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.