CID 721022

292644-36-1

Structural Information

Molecular Formula
C13H9ClN2S
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=C(C=CC(=C3)N)Cl
InChI
InChI=1S/C13H9ClN2S/c14-10-6-5-8(15)7-9(10)13-16-11-3-1-2-4-12(11)17-13/h1-7H,15H2
InChIKey
GDZBKIWVWVAQEK-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-4-chloroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

260.0175 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02478 153.3
[M+Na]+ 283.00672 170.1
[M+NH4]+ 278.05132 164.3
[M+K]+ 298.98066 160.5
[M-H]- 259.01022 159.5
[M+Na-2H]- 280.99217 163.1
[M]+ 260.01695 158.5
[M]- 260.01805 158.5
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