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]+ 205.00418 133.4
[M+Na]+ 226.98612 146.4
[M-H]- 202.98962 132.8
[M+NH4]+ 222.03072 153.8
[M+K]+ 242.96006 142.4
[M+H-H2O]+ 186.99416 125.1
[M+HCOO]- 248.99510 148.5
[M+CH3COO]- 263.01075 147.0
[M+Na-2H]- 224.97157 139.1
[M]+ 203.99635 133.7
[M]- 203.99745 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