CID 721022

3-(1,3-benzothiazol-2-yl)-4-chloroaniline

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 153.6
[M+Na]+ 283.00672 166.6
[M-H]- 259.01022 160.9
[M+NH4]+ 278.05132 173.6
[M+K]+ 298.98066 159.3
[M+H-H2O]+ 243.01476 147.7
[M+HCOO]- 305.01570 170.0
[M+CH3COO]- 319.03135 167.4
[M+Na-2H]- 280.99217 157.6
[M]+ 260.01695 158.1
[M]- 260.01805 158.1
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