CID 5187895

4-phenyl-1,3-benzothiazole-2(3h)-thione

Structural Information

Molecular Formula
C13H9NS2
SMILES
C1=CC=C(C=C1)C2=C3C(=CC=C2)SC(=S)N3
InChI
InChI=1S/C13H9NS2/c15-13-14-12-10(7-4-8-11(12)16-13)9-5-2-1-3-6-9/h1-8H,(H,14,15)
InChIKey
GUISIVZZEFLXQH-UHFFFAOYSA-N
Compound name
4-phenyl-3H-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

243.01764 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.02492 147.5
[M+Na]+ 266.00686 160.4
[M-H]- 242.01036 153.8
[M+NH4]+ 261.05146 167.5
[M+K]+ 281.98080 152.6
[M+H-H2O]+ 226.01490 142.4
[M+HCOO]- 288.01584 161.7
[M+CH3COO]- 302.03149 161.0
[M+Na-2H]- 263.99231 150.7
[M]+ 243.01709 150.0
[M]- 243.01819 150.0
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

patents stripe