CID 401578

2-[(4-chlorophenoxy)methyl]-1,3-benzothiazole

Structural Information

Molecular Formula
C14H10ClNOS
SMILES
C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H10ClNOS/c15-10-5-7-11(8-6-10)17-9-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2
InChIKey
YXTQYVCASSUOCC-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenoxy)methyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

275.01715 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02443 157.4
[M+Na]+ 298.00637 169.8
[M-H]- 274.00987 164.9
[M+NH4]+ 293.05097 177.1
[M+K]+ 313.98031 163.5
[M+H-H2O]+ 258.01441 151.2
[M+HCOO]- 320.01535 173.4
[M+CH3COO]- 334.03100 171.2
[M+Na-2H]- 295.99182 161.9
[M]+ 275.01660 164.8
[M]- 275.01770 164.8
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

No patent data available for this compound.