CID 721058

4-(5-chloro-1,3-benzoxazol-2-yl)aniline

Structural Information

Molecular Formula
C13H9ClN2O
SMILES
C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)Cl)N
InChI
InChI=1S/C13H9ClN2O/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2
InChIKey
GYSYRVJSEWBENX-UHFFFAOYSA-N
Compound name
4-(5-chloro-1,3-benzoxazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

244.04034 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.04762 150.1
[M+Na]+ 267.02956 167.4
[M+NH4]+ 262.07416 160.1
[M+K]+ 283.00350 160.7
[M-H]- 243.03306 157.0
[M+Na-2H]- 265.01501 159.7
[M]+ 244.03979 155.1
[M]- 244.04089 155.1
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