CID 79873187

Qklxpcmxtmgjky-uhfffaoysa-n

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

0
Patents

230.99657 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00385 141.1
[M+Na]+ 253.98579 154.2
[M-H]- 229.98929 142.0
[M+NH4]+ 249.03039 161.9
[M+K]+ 269.95973 149.7
[M+H-H2O]+ 213.99383 133.4
[M+HCOO]- 275.99477 157.2
[M+CH3COO]- 290.01042 186.2
[M+Na-2H]- 251.97124 145.4
[M]+ 230.99602 142.7
[M]- 230.99712 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

No patent data available for this compound.