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

3
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

literature stripe

Patent stripe

patents stripe