CID 13439

2-phenylbenzothiazole

Structural Information

Molecular Formula
C13H9NS
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
InChIKey
XBHOUXSGHYZCNH-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

46
References

4720
Patents

211.04558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05286 142.0
[M+Na]+ 234.03480 153.7
[M-H]- 210.03830 149.6
[M+NH4]+ 229.07940 163.3
[M+K]+ 250.00874 148.5
[M+H-H2O]+ 194.04284 135.6
[M+HCOO]- 256.04378 162.9
[M+CH3COO]- 270.05943 156.7
[M+Na-2H]- 232.02025 148.3
[M]+ 211.04503 145.4
[M]- 211.04613 145.4
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