CID 612515

4-chloro-7-chlorosulfonyl-2,1,3-benzoxadiazole

Structural Information

Molecular Formula
C6H2Cl2N2O3S
SMILES
C1=C(C2=NON=C2C(=C1)Cl)S(=O)(=O)Cl
InChI
InChI=1S/C6H2Cl2N2O3S/c7-3-1-2-4(14(8,11)12)6-5(3)9-13-10-6/h1-2H
InChIKey
BPPRLMZEVZSIIJ-UHFFFAOYSA-N
Compound name
4-chloro-2,1,3-benzoxadiazole-7-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

251.91632 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.92360 144.2
[M+Na]+ 274.90554 159.0
[M-H]- 250.90904 148.3
[M+NH4]+ 269.95014 162.7
[M+K]+ 290.87948 155.3
[M+H-H2O]+ 234.91358 140.1
[M+HCOO]- 296.91452 152.9
[M+CH3COO]- 310.93017 158.5
[M+Na-2H]- 272.89099 150.9
[M]+ 251.91577 153.5
[M]- 251.91687 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe