CID 14355

1141-35-1

Structural Information

Molecular Formula
C13H8ClNO
SMILES
C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H8ClNO/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey
NTMAGNRMERGORC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

229.02943 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.036706 146.1
[M+Na]+ 252.018648 158.4
[M-H]- 228.022154 153.8
[M+NH4]+ 247.063253 165.4
[M+K]+ 267.992588 153.6
[M+H-H2O]+ 212.026690 139.3
[M+HCOO]- 274.027631 166.1
[M+CH3COO]- 288.043281 160.7
[M+Na-2H]- 250.004096 154.5
[M]+ 229.02888142 151.2
[M]- 229.02997858 151.2
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