CID 3076387

2(3h)-benzothiazolimine, 3-(2-(4-pyridinylthio)ethyl)-6-(trifluoromethoxy)-, ethanedioate

Structural Information

Molecular Formula
C16H14F3N3OS2
SMILES
C1=CC=NC(=C1)CSCCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C16H14F3N3OS2/c17-16(18,19)23-12-4-5-13-14(9-12)25-15(20)22(13)7-8-24-10-11-3-1-2-6-21-11/h1-6,9,20H,7-8,10H2
InChIKey
SIEPWXQNQNMVSS-UHFFFAOYSA-N
Compound name
3-[2-(pyridin-2-ylmethylsulfanyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

385.05304 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.06032 179.9
[M+Na]+ 408.04226 191.5
[M-H]- 384.04576 181.6
[M+NH4]+ 403.08686 192.9
[M+K]+ 424.01620 183.0
[M+H-H2O]+ 368.05030 170.1
[M+HCOO]- 430.05124 189.6
[M+CH3COO]- 444.06689 189.7
[M+Na-2H]- 406.02771 181.8
[M]+ 385.05249 182.9
[M]- 385.05359 182.9
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