CID 4346438

2-(phenylthio)benzothiazole

Structural Information

Molecular Formula
C13H9NS2
SMILES
C1=CC=C(C=C1)SC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H9NS2/c1-2-6-10(7-3-1)15-13-14-11-8-4-5-9-12(11)16-13/h1-9H
InChIKey
CASOXVQOUDGNOW-UHFFFAOYSA-N
Compound name
2-phenylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

243.01764 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02492 147.6
[M+Na]+ 266.00686 160.0
[M-H]- 242.01036 155.0
[M+NH4]+ 261.05146 168.1
[M+K]+ 281.98080 153.7
[M+H-H2O]+ 226.01490 141.9
[M+HCOO]- 288.01584 163.2
[M+CH3COO]- 302.03149 161.5
[M+Na-2H]- 263.99231 151.8
[M]+ 243.01709 152.1
[M]- 243.01819 152.1
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