CID 2118114

4-(1,3-benzothiazol-2-yl)-2-chlorophenol

Structural Information

Molecular Formula
C13H8ClNOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C13H8ClNOS/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
InChIKey
WDSGSVSKGWEOSG-UHFFFAOYSA-N
Compound name
4-(1,3-benzothiazol-2-yl)-2-chlorophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

261.00153 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.008806 152.6
[M+Na]+ 283.990748 165.9
[M-H]- 259.994254 159.3
[M+NH4]+ 279.035353 172.5
[M+K]+ 299.964688 158.9
[M+H-H2O]+ 243.998790 147.2
[M+HCOO]- 305.999731 167.4
[M+CH3COO]- 320.015381 166.5
[M+Na-2H]- 281.976196 156.6
[M]+ 261.00098142 158.3
[M]- 261.00207858 158.3
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