CID 2777427

5-(trifluoromethyl)benzo-2,1,3-thiadiazole

Structural Information

Molecular Formula
C7H3F3N2S
SMILES
C1=CC2=NSN=C2C=C1C(F)(F)F
InChI
InChI=1S/C7H3F3N2S/c8-7(9,10)4-1-2-5-6(3-4)12-13-11-5/h1-3H
InChIKey
KUFWKXPZEWUROO-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

203.9969 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.004176 133.4
[M+Na]+ 226.986118 146.4
[M-H]- 202.989624 132.8
[M+NH4]+ 222.030723 153.8
[M+K]+ 242.960058 142.4
[M+H-H2O]+ 186.994160 125.1
[M+HCOO]- 248.995101 148.5
[M+CH3COO]- 263.010751 147.0
[M+Na-2H]- 224.971566 139.1
[M]+ 203.99635142 133.7
[M]- 203.99744858 133.7
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