CID 3076417

130997-74-9

Structural Information

Molecular Formula
C14H11F3N4O2S2
SMILES
C1=CN=C(N=C1)S(=O)CCN2C3=C(C=C(C=C3)OC(F)(F)F)SC2=N
InChI
InChI=1S/C14H11F3N4O2S2/c15-14(16,17)23-9-2-3-10-11(8-9)24-12(18)21(10)6-7-25(22)13-19-4-1-5-20-13/h1-5,8,18H,6-7H2
InChIKey
MJMCEVSNTSUYHO-UHFFFAOYSA-N
Compound name
3-(2-pyrimidin-2-ylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

388.02756 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.03484 178.8
[M+Na]+ 411.01678 190.7
[M-H]- 387.02028 179.6
[M+NH4]+ 406.06138 190.1
[M+K]+ 426.99072 183.1
[M+H-H2O]+ 371.02482 169.0
[M+HCOO]- 433.02576 187.2
[M+CH3COO]- 447.04141 188.3
[M+Na-2H]- 409.00223 181.0
[M]+ 388.02701 181.7
[M]- 388.02811 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

No literature data available for this compound.

Patent stripe

patents stripe