CID 2776288

2,1,3-benzothiadiazole-5-carbonyl chloride

Structural Information

Molecular Formula
C7H3ClN2OS
SMILES
C1=CC2=NSN=C2C=C1C(=O)Cl
InChI
InChI=1S/C7H3ClN2OS/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
InChIKey
STVKFABXTFREFG-UHFFFAOYSA-N
Compound name
2,1,3-benzothiadiazole-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

197.96545 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.972726 134.2
[M+Na]+ 220.954668 147.1
[M-H]- 196.958174 137.4
[M+NH4]+ 215.999273 155.5
[M+K]+ 236.928608 142.8
[M+H-H2O]+ 180.962710 128.8
[M+HCOO]- 242.963651 148.7
[M+CH3COO]- 256.979301 148.8
[M+Na-2H]- 218.940116 139.3
[M]+ 197.96490142 140.2
[M]- 197.96599858 140.2
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