CID 162342371

1207294-92-5

Structural Information

Molecular Formula
C21H26NO
SMILES
CC(C)(C)C1=CC(=C2C(=C1)[N+](=CO2)C3=CC=CC=C3)C(C)(C)C
InChI
InChI=1S/C21H26NO/c1-20(2,3)15-12-17(21(4,5)6)19-18(13-15)22(14-23-19)16-10-8-7-9-11-16/h7-14H,1-6H3/q+1
InChIKey
MYTCYHDPBOPILU-UHFFFAOYSA-N
Compound name
5,7-ditert-butyl-3-phenyl-1,3-benzoxazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

308.20145 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20873 178.7
[M+Na]+ 331.19067 188.2
[M-H]- 307.19417 186.9
[M+NH4]+ 326.23527 194.4
[M+K]+ 347.16461 179.1
[M+H-H2O]+ 291.19871 174.4
[M+HCOO]- 353.19965 197.1
[M+CH3COO]- 367.21530 201.3
[M+Na-2H]- 329.17612 187.2
[M]+ 308.20090 182.5
[M]- 308.20200 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe