CID 17750413

2-(trifluoromethyl)-1,3-thiazole-5-carboxaldehyde

Structural Information

Molecular Formula
C5H2F3NOS
SMILES
C1=C(SC(=N1)C(F)(F)F)C=O
InChI
InChI=1S/C5H2F3NOS/c6-5(7,8)4-9-1-3(2-10)11-4/h1-2H
InChIKey
SDTOCBWWASQPSN-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)-1,3-thiazole-5-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

180.98093 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.98821 128.3
[M+Na]+ 203.97015 139.4
[M-H]- 179.97365 127.7
[M+NH4]+ 199.01475 149.6
[M+K]+ 219.94409 136.9
[M+H-H2O]+ 163.97819 120.6
[M+HCOO]- 225.97913 144.1
[M+CH3COO]- 239.99478 176.1
[M+Na-2H]- 201.95560 131.0
[M]+ 180.98038 127.4
[M]- 180.98148 127.4
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