CID 854167

3-hydroxymethyl-1,3-benzothiazole-2-thione

Structural Information

Molecular Formula
C8H7NOS2
SMILES
C1=CC=C2C(=C1)N(C(=S)S2)CO
InChI
InChI=1S/C8H7NOS2/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2
InChIKey
SDMPSCVFJMUEOS-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-1,3-benzothiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

196.9969 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00418 134.6
[M+Na]+ 219.98612 147.5
[M-H]- 195.98962 137.8
[M+NH4]+ 215.03072 156.5
[M+K]+ 235.96006 142.0
[M+H-H2O]+ 179.99416 130.3
[M+HCOO]- 241.99510 148.6
[M+CH3COO]- 256.01075 148.8
[M+Na-2H]- 217.97157 137.7
[M]+ 196.99635 138.9
[M]- 196.99745 138.9
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