CID 21698281

2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C4H2ClF3N2S
SMILES
C(C1=NN=C(S1)C(F)(F)F)Cl
InChI
InChI=1S/C4H2ClF3N2S/c5-1-2-9-10-3(11-2)4(6,7)8/h1H2
InChIKey
ITNASIFWWJRCED-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

201.95793 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.96521 130.1
[M+Na]+ 224.94715 142.0
[M-H]- 200.95065 128.1
[M+NH4]+ 219.99175 150.1
[M+K]+ 240.92109 138.2
[M+H-H2O]+ 184.95519 122.3
[M+HCOO]- 246.95613 139.9
[M+CH3COO]- 260.97178 178.6
[M+Na-2H]- 222.93260 132.6
[M]+ 201.95738 130.2
[M]- 201.95848 130.2
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