CID 721042

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

Structural Information

Molecular Formula
C13H8Cl2N2O
SMILES
C1=CC(=C(C=C1N)C2=NC3=C(O2)C=CC(=C3)Cl)Cl
InChI
InChI=1S/C13H8Cl2N2O/c14-7-1-4-12-11(5-7)17-13(18-12)9-6-8(16)2-3-10(9)15/h1-6H,16H2
InChIKey
ZVELTGQXALDYDU-UHFFFAOYSA-N
Compound name
4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

278.00137 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.008646 159.4
[M+Na]+ 300.990588 172.9
[M-H]- 276.994094 166.4
[M+NH4]+ 296.035193 177.1
[M+K]+ 316.964528 166.5
[M+H-H2O]+ 260.998630 153.1
[M+HCOO]- 322.999571 174.4
[M+CH3COO]- 337.015221 172.9
[M+Na-2H]- 298.976036 164.8
[M]+ 278.00082142 165.0
[M]- 278.00191858 165.0
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