CID 136183500

Benzothiazole analog 4

Structural Information

Molecular Formula
C13H8ClNO2S
SMILES
C1=CC(=C(C=C1C2=NC3=C(S2)C=CC(=C3)Cl)O)O
InChI
InChI=1S/C13H8ClNO2S/c14-8-2-4-12-9(6-8)15-13(18-12)7-1-3-10(16)11(17)5-7/h1-6,16-17H
InChIKey
XSTUFGUKBUSBMM-UHFFFAOYSA-N
Compound name
4-(5-chloro-1,3-benzothiazol-2-yl)benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

276.99643 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.00371 155.6
[M+Na]+ 299.98565 169.0
[M-H]- 275.98915 161.4
[M+NH4]+ 295.03025 174.3
[M+K]+ 315.95959 161.8
[M+H-H2O]+ 259.99369 150.8
[M+HCOO]- 321.99463 169.1
[M+CH3COO]- 336.01028 169.0
[M+Na-2H]- 297.97110 158.9
[M]+ 276.99588 161.5
[M]- 276.99698 161.5
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