CID 95746

6265-56-1

Structural Information

Molecular Formula
C13H9NO2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=C(C=C(C=C3)O)O
InChI
InChI=1S/C13H9NO2S/c15-8-5-6-9(11(16)7-8)13-14-10-3-1-2-4-12(10)17-13/h1-7,15-16H
InChIKey
YQIRLDMXXRINIJ-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

22
Patents

243.0354 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04268 149.3
[M+Na]+ 266.02462 161.3
[M-H]- 242.02812 154.8
[M+NH4]+ 261.06922 168.2
[M+K]+ 281.99856 155.4
[M+H-H2O]+ 226.03266 143.6
[M+HCOO]- 288.03360 167.5
[M+CH3COO]- 302.04925 162.8
[M+Na-2H]- 264.01007 153.7
[M]+ 243.03485 152.7
[M]- 243.03595 152.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe