CID 853902

2-benzothiazolyl sulfide

Structural Information

Molecular Formula
C14H8N2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C14H8N2S3/c1-3-7-11-9(5-1)15-13(17-11)19-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChIKey
WHCIAGVVOCLXFV-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1029
Patents

299.98495 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99223 160.1
[M+Na]+ 322.97417 176.6
[M-H]- 298.97767 167.8
[M+NH4]+ 318.01877 180.5
[M+K]+ 338.94811 169.2
[M+H-H2O]+ 282.98221 156.7
[M+HCOO]- 344.98315 171.5
[M+CH3COO]- 358.99880 173.9
[M+Na-2H]- 320.95962 163.4
[M]+ 299.98440 167.6
[M]- 299.98550 167.6
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