CID 75993

2-(ethylthio)benzothiazole

Structural Information

Molecular Formula
C9H9NS2
SMILES
CCSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H9NS2/c1-2-11-9-10-7-5-3-4-6-8(7)12-9/h3-6H,2H2,1H3
InChIKey
HKIQFQKRAQSUJI-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

198
Patents

195.01764 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.02492 135.1
[M+Na]+ 218.00686 147.3
[M-H]- 194.01036 139.4
[M+NH4]+ 213.05146 157.8
[M+K]+ 233.98080 142.7
[M+H-H2O]+ 178.01490 130.2
[M+HCOO]- 240.01584 150.1
[M+CH3COO]- 254.03149 149.6
[M+Na-2H]- 215.99231 138.6
[M]+ 195.01709 140.6
[M]- 195.01819 140.6
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