CID 11084549

5-(chloromethyl)-2,1,3-benzothiadiazole

Structural Information

Molecular Formula
C7H5ClN2S
SMILES
C1=CC2=NSN=C2C=C1CCl
InChI
InChI=1S/C7H5ClN2S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
InChIKey
VLNMPERTAADHSX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

183.98619 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.993466 131.2
[M+Na]+ 206.975408 144.4
[M-H]- 182.978914 134.3
[M+NH4]+ 202.020013 153.4
[M+K]+ 222.949348 139.8
[M+H-H2O]+ 166.983450 125.8
[M+HCOO]- 228.984391 146.3
[M+CH3COO]- 243.000041 146.1
[M+Na-2H]- 204.960856 137.3
[M]+ 183.98564142 137.0
[M]- 183.98673858 137.0
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