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

43
Patents

197.96545 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.97273 134.2
[M+Na]+ 220.95467 147.1
[M-H]- 196.95817 137.4
[M+NH4]+ 215.99927 155.5
[M+K]+ 236.92861 142.8
[M+H-H2O]+ 180.96271 128.8
[M+HCOO]- 242.96365 148.7
[M+CH3COO]- 256.97930 148.8
[M+Na-2H]- 218.94012 139.3
[M]+ 197.96490 140.2
[M]- 197.96600 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