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]+ 262.00881 152.6
[M+Na]+ 283.99075 165.9
[M-H]- 259.99425 159.3
[M+NH4]+ 279.03535 172.5
[M+K]+ 299.96469 158.9
[M+H-H2O]+ 243.99879 147.2
[M+HCOO]- 305.99973 167.4
[M+CH3COO]- 320.01538 166.5
[M+Na-2H]- 281.97620 156.6
[M]+ 261.00098 158.3
[M]- 261.00208 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