CID 13141895

5-trifluoromethyl-1,3,4-thiadiazol-2-ylisocyanate dimer

Structural Information

Molecular Formula
C4F3N3OS
SMILES
C(=NC1=NN=C(S1)C(F)(F)F)=O
InChI
InChI=1S/C4F3N3OS/c5-4(6,7)2-9-10-3(12-2)8-1-11
InChIKey
LJGUQVJJWFWIBA-UHFFFAOYSA-N
Compound name
2-isocyanato-5-(trifluoromethyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

53
Patents

194.97142 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.97870 130.8
[M+Na]+ 217.96064 142.3
[M-H]- 193.96414 130.4
[M+NH4]+ 213.00524 150.5
[M+K]+ 233.93458 140.0
[M+H-H2O]+ 177.96868 121.9
[M+HCOO]- 239.96962 148.4
[M+CH3COO]- 253.98527 181.5
[M+Na-2H]- 215.94609 134.9
[M]+ 194.97087 130.3
[M]- 194.97197 130.3
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