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

29
Patents

195.01764 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.024916 134.9
[M+Na]+ 218.006858 147.8
[M-H]- 194.010364 139.5
[M+NH4]+ 213.051463 157.8
[M+K]+ 233.980798 143.2
[M+H-H2O]+ 178.014900 130.2
[M+HCOO]- 240.015841 149.8
[M+CH3COO]- 254.031491 149.7
[M+Na-2H]- 215.992306 137.8
[M]+ 195.01709142 140.7
[M]- 195.01818858 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