CID 85307

16155-94-5

Structural Information

Molecular Formula
C15H13NO
SMILES
CC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)C
InChI
InChI=1S/C15H13NO/c1-10-3-6-12(7-4-10)15-16-13-9-11(2)5-8-14(13)17-15/h3-9H,1-2H3
InChIKey
RETREZSKHMFVCD-UHFFFAOYSA-N
Compound name
5-methyl-2-(4-methylphenyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

37
Patents

223.09972 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.10700 147.7
[M+Na]+ 246.08894 159.4
[M-H]- 222.09244 156.0
[M+NH4]+ 241.13354 166.9
[M+K]+ 262.06288 155.9
[M+H-H2O]+ 206.09698 140.6
[M+HCOO]- 268.09792 171.9
[M+CH3COO]- 282.11357 162.5
[M+Na-2H]- 244.07439 155.1
[M]+ 223.09917 151.9
[M]- 223.10027 151.9
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