CID 18616061

Schembl7155586

Structural Information

Molecular Formula
C8H7NS3
SMILES
C1=CC=C2C(=C1)N=C(S2)SCS
InChI
InChI=1S/C8H7NS3/c10-5-11-8-9-6-3-1-2-4-7(6)12-8/h1-4,10H,5H2
InChIKey
VYAZJJPXGHNCQV-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-ylsulfanylmethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

212.97406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.981336 136.7
[M+Na]+ 235.963278 149.5
[M-H]- 211.966784 140.4
[M+NH4]+ 231.007883 158.3
[M+K]+ 251.937218 143.4
[M+H-H2O]+ 195.971320 132.4
[M+HCOO]- 257.972261 146.1
[M+CH3COO]- 271.987911 150.3
[M+Na-2H]- 233.948726 139.4
[M]+ 212.97351142 141.3
[M]- 212.97460858 141.3
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