CID 21937628

562826-61-3

Structural Information

Molecular Formula
C8H7NOS2
SMILES
CSC1=NC2=C(S1)C=CC(=C2)O
InChI
InChI=1S/C8H7NOS2/c1-11-8-9-6-4-5(10)2-3-7(6)12-8/h2-4,10H,1H3
InChIKey
PSFJZLDNNULBCX-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1,3-benzothiazol-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

196.9969 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00418 134.4
[M+Na]+ 219.98612 147.1
[M-H]- 195.98962 137.7
[M+NH4]+ 215.03072 156.4
[M+K]+ 235.96006 142.2
[M+H-H2O]+ 179.99416 130.1
[M+HCOO]- 241.99510 148.3
[M+CH3COO]- 256.01075 148.7
[M+Na-2H]- 217.97157 137.6
[M]+ 196.99635 139.5
[M]- 196.99745 139.5
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