CID 364786

Nsc631545

Structural Information

Molecular Formula
C14H9Cl2NS
SMILES
C1=CC=C2C(=C1)N=C(S2)CC3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl2NS/c15-10-6-5-9(11(16)8-10)7-14-17-12-3-1-2-4-13(12)18-14/h1-6,8H,7H2
InChIKey
HFLUGKGRRIVSGJ-UHFFFAOYSA-N
Compound name
2-[(2,4-dichlorophenyl)methyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.98328 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.99056 160.7
[M+Na]+ 315.97250 174.3
[M-H]- 291.97600 167.7
[M+NH4]+ 311.01710 180.3
[M+K]+ 331.94644 166.4
[M+H-H2O]+ 275.98054 155.2
[M+HCOO]- 337.98148 171.1
[M+CH3COO]- 351.99713 174.0
[M+Na-2H]- 313.95795 163.5
[M]+ 292.98273 168.1
[M]- 292.98383 168.1
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

No patent data available for this compound.