CID 2759786

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

Structural Information

Molecular Formula
C7H5ClN2O2S2
SMILES
CC1=C(C2=NSN=C2C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H5ClN2O2S2/c1-4-2-3-5-6(10-13-9-5)7(4)14(8,11)12/h2-3H,1H3
InChIKey
TWWDPSJSTXBULL-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzothiadiazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

247.9481 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.955376 147.4
[M+Na]+ 270.937318 161.8
[M-H]- 246.940824 151.1
[M+NH4]+ 265.981923 167.3
[M+K]+ 286.911258 156.3
[M+H-H2O]+ 230.945360 143.3
[M+HCOO]- 292.946301 156.2
[M+CH3COO]- 306.961951 161.2
[M+Na-2H]- 268.922766 151.4
[M]+ 247.94755142 155.2
[M]- 247.94864858 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