CID 29932

20064-98-6

Structural Information

Molecular Formula
C9H10NS2
SMILES
C[N+]1=C(SC2=CC=CC=C21)SC
InChI
InChI=1S/C9H10NS2/c1-10-7-5-3-4-6-8(7)12-9(10)11-2/h3-6H,1-2H3/q+1
InChIKey
IKGZOUOHCCARCC-UHFFFAOYSA-N
Compound name
3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

181
Patents

196.02547 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03275 133.4
[M+Na]+ 219.01469 145.9
[M-H]- 195.01819 138.3
[M+NH4]+ 214.05929 155.9
[M+K]+ 234.98863 136.2
[M+H-H2O]+ 179.02273 131.3
[M+HCOO]- 241.02367 148.0
[M+CH3COO]- 255.03932 175.9
[M+Na-2H]- 217.00014 138.6
[M]+ 196.02492 137.4
[M]- 196.02602 137.4
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