CID 482241

5-methyl-2-(2-nitrophenyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C14H10N2O3
SMILES
CC1=CC2=C(C=C1)OC(=N2)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C14H10N2O3/c1-9-6-7-13-11(8-9)15-14(19-13)10-4-2-3-5-12(10)16(17)18/h2-8H,1H3
InChIKey
KJMNQEXVUNOESP-UHFFFAOYSA-N
Compound name
5-methyl-2-(2-nitrophenyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

254.06914 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07642 153.5
[M+Na]+ 277.05836 163.3
[M-H]- 253.06186 161.8
[M+NH4]+ 272.10296 170.0
[M+K]+ 293.03230 156.4
[M+H-H2O]+ 237.06640 150.4
[M+HCOO]- 299.06734 178.8
[M+CH3COO]- 313.08299 189.1
[M+Na-2H]- 275.04381 162.9
[M]+ 254.06859 156.0
[M]- 254.06969 156.0
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