CID 459117

6392-97-8

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)N
InChI
InChI=1S/C13H10N2S/c14-10-6-7-11-12(8-10)16-13(15-11)9-4-2-1-3-5-9/h1-8H,14H2
InChIKey
KRLJYUSJAVJLTM-UHFFFAOYSA-N
Compound name
2-phenyl-1,3-benzothiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

25
Patents

226.05647 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.063746 145.7
[M+Na]+ 249.045688 157.2
[M-H]- 225.049194 152.9
[M+NH4]+ 244.090293 166.0
[M+K]+ 265.019628 151.4
[M+H-H2O]+ 209.053730 139.1
[M+HCOO]- 271.054671 166.8
[M+CH3COO]- 285.070321 159.8
[M+Na-2H]- 247.031136 151.0
[M]+ 226.05592142 147.8
[M]- 226.05701858 147.8
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