CID 79873187

5-(trifluoromethyl)-1,3-benzothiazole-2-carbaldehyde

Structural Information

Molecular Formula
C9H4F3NOS
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)C=O
InChI
InChI=1S/C9H4F3NOS/c10-9(11,12)5-1-2-7-6(3-5)13-8(4-14)15-7/h1-4H
InChIKey
QKLXPCMXTMGJKY-UHFFFAOYSA-N
Compound name
5-(trifluoromethyl)-1,3-benzothiazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

230.99657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.003846 141.1
[M+Na]+ 253.985788 154.2
[M-H]- 229.989294 142.0
[M+NH4]+ 249.030393 161.9
[M+K]+ 269.959728 149.7
[M+H-H2O]+ 213.993830 133.4
[M+HCOO]- 275.994771 157.2
[M+CH3COO]- 290.010421 186.2
[M+Na-2H]- 251.971236 145.4
[M]+ 230.99602142 142.7
[M]- 230.99711858 142.7
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