CID 95752

2-(4-chlorophenyl)benzothiazole

Structural Information

Molecular Formula
C13H8ClNS
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H8ClNS/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H
InChIKey
GEYFXQNOTPBYPC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

77
Patents

245.00659 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01387 149.4
[M+Na]+ 267.99581 162.5
[M-H]- 243.99931 157.0
[M+NH4]+ 263.04041 170.4
[M+K]+ 283.96975 155.7
[M+H-H2O]+ 228.00385 143.5
[M+HCOO]- 290.00479 165.4
[M+CH3COO]- 304.02044 163.8
[M+Na-2H]- 265.98126 154.2
[M]+ 245.00604 155.1
[M]- 245.00714 155.1
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