CID 3034150

4845-64-1

Structural Information

Molecular Formula
C11H7NS2
SMILES
C1=CC=C2C(=C1)C=CC3=C2NC(=S)S3
InChI
InChI=1S/C11H7NS2/c13-11-12-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H,12,13)
InChIKey
MRORKWHSOOKUDV-UHFFFAOYSA-N
Compound name
1H-benzo[e][1,3]benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

535
Patents

217.002 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.00928 138.7
[M+Na]+ 239.99122 152.3
[M-H]- 215.99472 142.8
[M+NH4]+ 235.03582 161.0
[M+K]+ 255.96516 145.2
[M+H-H2O]+ 199.99926 134.7
[M+HCOO]- 262.00020 151.9
[M+CH3COO]- 276.01585 152.8
[M+Na-2H]- 237.97667 143.9
[M]+ 217.00145 142.1
[M]- 217.00255 142.1
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