CID 497465

2-(benzylthio)benzo[d]thiazole

Structural Information

Molecular Formula
C14H11NS2
SMILES
C1=CC=C(C=C1)CSC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C14H11NS2/c1-2-6-11(7-3-1)10-16-14-15-12-8-4-5-9-13(12)17-14/h1-9H,10H2
InChIKey
JFRIJTKSNFXTIR-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

67
Patents

257.0333 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04058 151.9
[M+Na]+ 280.02252 163.8
[M-H]- 256.02602 159.1
[M+NH4]+ 275.06712 171.8
[M+K]+ 295.99646 157.3
[M+H-H2O]+ 240.03056 146.0
[M+HCOO]- 302.03150 167.2
[M+CH3COO]- 316.04715 165.4
[M+Na-2H]- 278.00797 155.7
[M]+ 257.03275 156.7
[M]- 257.03385 156.7
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