CID 4519735

2-(propylthio)benzothiazole

Structural Information

Molecular Formula
C10H11NS2
SMILES
CCCSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H11NS2/c1-2-7-12-10-11-8-5-3-4-6-9(8)13-10/h3-6H,2,7H2,1H3
InChIKey
CIMWYVHVXVPYOO-UHFFFAOYSA-N
Compound name
2-propylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

209.0333 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04058 139.5
[M+Na]+ 232.02252 151.2
[M-H]- 208.02602 143.5
[M+NH4]+ 227.06712 161.5
[M+K]+ 247.99646 146.4
[M+H-H2O]+ 192.03056 134.4
[M+HCOO]- 254.03150 154.1
[M+CH3COO]- 268.04715 153.5
[M+Na-2H]- 230.00797 142.5
[M]+ 209.03275 145.2
[M]- 209.03385 145.2
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