CID 3076390

(rs)-2-imino-3-(2-phenylsulphinylethyl)-6-trifluoromethoxybenzothiazoline hydrochloride

Structural Information

Molecular Formula
C16H13F3N2O2S2
SMILES
C1=CC=C(C=C1)S(=O)CCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C16H13F3N2O2S2/c17-16(18,19)23-11-6-7-13-14(10-11)24-15(20)21(13)8-9-25(22)12-4-2-1-3-5-12/h1-7,10,20H,8-9H2
InChIKey
BYBODLUOZBQJRQ-UHFFFAOYSA-N
Compound name
3-[2-(benzenesulfinyl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

386.03705 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04433 180.1
[M+Na]+ 409.02627 189.1
[M+NH4]+ 404.07087 185.4
[M+K]+ 425.00021 181.6
[M-H]- 385.02977 179.1
[M+Na-2H]- 407.01172 184.5
[M]+ 386.03650 181.7
[M]- 386.03760 181.7
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

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