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

9
Patents

311.0228 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.03008 163.0
[M+Na]+ 334.01202 175.6
[M-H]- 310.01552 164.7
[M+NH4]+ 329.05662 179.2
[M+K]+ 349.98596 168.8
[M+H-H2O]+ 294.02006 154.8
[M+HCOO]- 356.02100 175.9
[M+CH3COO]- 370.03665 174.6
[M+Na-2H]- 331.99747 165.4
[M]+ 311.02225 163.4
[M]- 311.02335 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