CID 13246789

2-chloro-5-trifluoromethyl-[1,3,4]thiadiazole

Structural Information

Molecular Formula
C3ClF3N2S
SMILES
C1(=NN=C(S1)Cl)C(F)(F)F
InChI
InChI=1S/C3ClF3N2S/c4-2-9-8-1(10-2)3(5,6)7
InChIKey
JXKUSPGMGMPURG-UHFFFAOYSA-N
Compound name
2-chloro-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

229
Patents

187.94228 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.94956 125.5
[M+Na]+ 210.93150 137.9
[M-H]- 186.93500 123.7
[M+NH4]+ 205.97610 146.1
[M+K]+ 226.90544 134.3
[M+H-H2O]+ 170.93954 117.9
[M+HCOO]- 232.94048 135.6
[M+CH3COO]- 246.95613 175.6
[M+Na-2H]- 208.91695 128.6
[M]+ 187.94173 125.3
[M]- 187.94283 125.3
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