CID 72213251

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

Structural Information

Molecular Formula
C4HF3N2OS
SMILES
C(=O)C1=NN=C(S1)C(F)(F)F
InChI
InChI=1S/C4HF3N2OS/c5-4(6,7)3-9-8-2(1-10)11-3/h1H
InChIKey
CVBHOLONBSFABF-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,3,4-thiadiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.97617 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.98345 127.9
[M+Na]+ 204.96539 139.5
[M-H]- 180.96889 126.0
[M+NH4]+ 200.00999 147.8
[M+K]+ 220.93933 137.2
[M+H-H2O]+ 164.97343 119.6
[M+HCOO]- 226.97437 142.8
[M+CH3COO]- 240.99002 175.8
[M+Na-2H]- 202.95084 130.9
[M]+ 181.97562 127.1
[M]- 181.97672 127.1
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

No patent data available for this compound.