CID 54593921

7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C7H5ClN2O2S2
SMILES
CC1=CC=C(C2=NSN=C12)S(=O)(=O)Cl
InChI
InChI=1S/C7H5ClN2O2S2/c1-4-2-3-5(14(8,11)12)7-6(4)9-13-10-7/h2-3H,1H3
InChIKey
IMVMEDNWLVERLA-UHFFFAOYSA-N
Compound name
7-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

247.9481 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95538 147.4
[M+Na]+ 270.93732 161.8
[M-H]- 246.94082 151.1
[M+NH4]+ 265.98192 167.3
[M+K]+ 286.91126 156.3
[M+H-H2O]+ 230.94536 143.3
[M+HCOO]- 292.94630 156.2
[M+CH3COO]- 306.96195 161.2
[M+Na-2H]- 268.92277 151.4
[M]+ 247.94755 155.2
[M]- 247.94865 155.2
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