CID 25238452

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

Structural Information

Molecular Formula
C7H5ClN2O3S
SMILES
CC1=C(C2=NON=C2C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H5ClN2O3S/c1-4-2-3-5-6(10-13-9-5)7(4)14(8,11)12/h2-3H,1H3
InChIKey
PNFIAAOCDDIDNX-UHFFFAOYSA-N
Compound name
5-methyl-2,1,3-benzoxadiazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.97095 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.978226 142.6
[M+Na]+ 254.960168 157.0
[M-H]- 230.963674 147.1
[M+NH4]+ 250.004773 161.6
[M+K]+ 270.934108 154.0
[M+H-H2O]+ 214.968210 137.9
[M+HCOO]- 276.969151 156.2
[M+CH3COO]- 290.984801 182.7
[M+Na-2H]- 252.945616 149.6
[M]+ 231.97040142 151.6
[M]- 231.97149858 151.6
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

No patent data available for this compound.