CID 3076416

2-imino-3-(2-phenylthioethyl)-6-trifluoromethoxybenzothiazoline hydrochloride

Structural Information

Molecular Formula
C16H13F3N2OS2
SMILES
C1=CC=C(C=C1)SCCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C16H13F3N2OS2/c17-16(18,19)22-11-6-7-13-14(10-11)24-15(20)21(13)8-9-23-12-4-2-1-3-5-12/h1-7,10,20H,8-9H2
InChIKey
DUYAMQPUEVOCHF-UHFFFAOYSA-N
Compound name
3-(2-phenylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

370.04214 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04942 176.5
[M+Na]+ 393.03136 188.0
[M-H]- 369.03486 179.5
[M+NH4]+ 388.07596 191.4
[M+K]+ 409.00530 179.8
[M+H-H2O]+ 353.03940 167.3
[M+HCOO]- 415.04034 187.4
[M+CH3COO]- 429.05599 186.9
[M+Na-2H]- 391.01681 178.4
[M]+ 370.04159 179.1
[M]- 370.04269 179.1
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