CID 752038

1,3-benzothiazol-2-yl 4-chlorobenzyl sulfide

Structural Information

Molecular Formula
C14H10ClNS2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H10ClNS2/c15-11-7-5-10(6-8-11)9-17-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2
InChIKey
MHPLBFVYJVGKFF-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

290.99432 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00160 158.7
[M+Na]+ 313.98354 171.8
[M-H]- 289.98704 166.1
[M+NH4]+ 309.02814 178.3
[M+K]+ 329.95748 164.1
[M+H-H2O]+ 273.99158 153.5
[M+HCOO]- 335.99252 169.3
[M+CH3COO]- 350.00817 172.0
[M+Na-2H]- 311.96899 161.3
[M]+ 290.99377 165.7
[M]- 290.99487 165.7
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