CID 136165239

Benzothiazole analog 2

Structural Information

Molecular Formula
C14H8F3NO2S
SMILES
C1=CC2=C(C=C1C(F)(F)F)N=C(S2)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C14H8F3NO2S/c15-14(16,17)7-1-4-12-10(5-7)18-13(21-12)9-3-2-8(19)6-11(9)20/h1-6,19-20H
InChIKey
XQUCXFZBRZZCKD-UHFFFAOYSA-N
Compound name
4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

311.0228 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.030076 163.0
[M+Na]+ 334.012018 175.6
[M-H]- 310.015524 164.7
[M+NH4]+ 329.056623 179.2
[M+K]+ 349.985958 168.8
[M+H-H2O]+ 294.020060 154.8
[M+HCOO]- 356.021001 175.9
[M+CH3COO]- 370.036651 174.6
[M+Na-2H]- 331.997466 165.4
[M]+ 311.02225142 163.4
[M]- 311.02334858 163.4
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