CID 10954473

68386-29-8

Structural Information

Molecular Formula
C9H9NS2
SMILES
CC1=NC2=C(S1)C=CC(=C2)SC
InChI
InChI=1S/C9H9NS2/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
InChIKey
DKCBZKUWJRXHQW-UHFFFAOYSA-N
Compound name
2-methyl-5-methylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

195.01764 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02492 134.9
[M+Na]+ 218.00686 147.8
[M-H]- 194.01036 139.5
[M+NH4]+ 213.05146 157.8
[M+K]+ 233.98080 143.2
[M+H-H2O]+ 178.01490 130.2
[M+HCOO]- 240.01584 149.8
[M+CH3COO]- 254.03149 149.7
[M+Na-2H]- 215.99231 137.8
[M]+ 195.01709 140.7
[M]- 195.01819 140.7
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