CID 401571

5-chloro-2-(chloromethyl)-1,3-benzoxazole

Structural Information

Molecular Formula
C8H5Cl2NO
SMILES
C1=CC2=C(C=C1Cl)N=C(O2)CCl
InChI
InChI=1S/C8H5Cl2NO/c9-4-8-11-6-3-5(10)1-2-7(6)12-8/h1-3H,4H2
InChIKey
SMGVJNOYBXYDFB-UHFFFAOYSA-N
Compound name
5-chloro-2-(chloromethyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

200.97482 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.982096 135.6
[M+Na]+ 223.964038 148.8
[M-H]- 199.967544 139.4
[M+NH4]+ 219.008643 156.7
[M+K]+ 239.937978 144.4
[M+H-H2O]+ 183.972080 130.9
[M+HCOO]- 245.973021 150.4
[M+CH3COO]- 259.988671 150.4
[M+Na-2H]- 221.949486 143.6
[M]+ 200.97427142 142.1
[M]- 200.97536858 142.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe