CID 3076398

2(3h)-benzothiazolimine, 3-(2-((2,2,2-trifluoroethyl)thio)ethyl)-6-(trifluoromethoxy)-, monohydrochloride

Structural Information

Molecular Formula
C12H10F6N2OS2
SMILES
C1=CC2=C(C=C1OC(F)(F)F)SC(=N)N2CCSCC(F)(F)F
InChI
InChI=1S/C12H10F6N2OS2/c13-11(14,15)6-22-4-3-20-8-2-1-7(21-12(16,17)18)5-9(8)23-10(20)19/h1-2,5,19H,3-4,6H2
InChIKey
TXPSFOXEOAWYQK-UHFFFAOYSA-N
Compound name
3-[2-(2,2,2-trifluoroethylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

376.0139 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.02118 171.1
[M+Na]+ 399.00312 182.6
[M-H]- 375.00662 167.0
[M+NH4]+ 394.04772 185.7
[M+K]+ 414.97706 175.2
[M+H-H2O]+ 359.01116 160.4
[M+HCOO]- 421.01210 176.8
[M+CH3COO]- 435.02775 213.5
[M+Na-2H]- 396.98857 171.8
[M]+ 376.01335 170.2
[M]- 376.01445 170.2
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