CID 233869

6265-97-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
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

literature stripe

Patent stripe

patents stripe