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

19
Patents

183.98619 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.99347 131.2
[M+Na]+ 206.97541 144.4
[M-H]- 182.97891 134.3
[M+NH4]+ 202.02001 153.4
[M+K]+ 222.94935 139.8
[M+H-H2O]+ 166.98345 125.8
[M+HCOO]- 228.98439 146.3
[M+CH3COO]- 243.00004 146.1
[M+Na-2H]- 204.96086 137.3
[M]+ 183.98564 137.0
[M]- 183.98674 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