CID 133665

81377-14-2

Structural Information

Molecular Formula
C6H3ClN2O4S
SMILES
C1=C(C2=NON=C2C(=C1)Cl)S(=O)(=O)O
InChI
InChI=1S/C6H3ClN2O4S/c7-3-1-2-4(14(10,11)12)6-5(3)8-13-9-6/h1-2H,(H,10,11,12)
InChIKey
YITNZTMNWIIAGA-UHFFFAOYSA-N
Compound name
4-chloro-2,1,3-benzoxadiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

121
Patents

233.95021 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.95749 140.9
[M+Na]+ 256.93943 154.9
[M-H]- 232.94293 144.2
[M+NH4]+ 251.98403 158.9
[M+K]+ 272.91337 151.9
[M+H-H2O]+ 216.94747 136.6
[M+HCOO]- 278.94841 153.6
[M+CH3COO]- 292.96406 179.4
[M+Na-2H]- 254.92488 148.3
[M]+ 233.94966 149.1
[M]- 233.95076 149.1
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