CID 721017

5-(1,3-benzothiazol-2-yl)-2-chloroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
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

No literature data available for this compound.

Patent stripe

patents stripe