CID 97393

5-benzyl-2-methylbenzoxazole

Structural Information

Molecular Formula
C15H13NO
SMILES
CC1=NC2=C(O1)C=CC(=C2)CC3=CC=CC=C3
InChI
InChI=1S/C15H13NO/c1-11-16-14-10-13(7-8-15(14)17-11)9-12-5-3-2-4-6-12/h2-8,10H,9H2,1H3
InChIKey
QJPSBMDBZCLZKY-UHFFFAOYSA-N
Compound name
5-benzyl-2-methyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

223.09972 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.106996 147.7
[M+Na]+ 246.088938 158.4
[M-H]- 222.092444 155.5
[M+NH4]+ 241.133543 166.5
[M+K]+ 262.062878 154.9
[M+H-H2O]+ 206.096980 140.3
[M+HCOO]- 268.097921 171.8
[M+CH3COO]- 282.113571 162.0
[M+Na-2H]- 244.074386 155.7
[M]+ 223.09917142 151.4
[M]- 223.10026858 151.4
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