CID 84557

14618-10-1

Structural Information

Molecular Formula
C7H5NO5S
SMILES
C1C2=C(C=CC(=C2)[N+](=O)[O-])OS1(=O)=O
InChI
InChI=1S/C7H5NO5S/c9-8(10)6-1-2-7-5(3-6)4-14(11,12)13-7/h1-3H,4H2
InChIKey
NKGKZWZGRMZCMO-UHFFFAOYSA-N
Compound name
5-nitro-3H-1,2lambda6-benzoxathiole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

214.98885 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.99613 136.7
[M+Na]+ 237.97807 146.6
[M-H]- 213.98157 142.9
[M+NH4]+ 233.02267 158.4
[M+K]+ 253.95201 141.6
[M+H-H2O]+ 197.98611 137.3
[M+HCOO]- 259.98705 157.0
[M+CH3COO]- 274.00270 174.5
[M+Na-2H]- 235.96352 145.8
[M]+ 214.98830 139.3
[M]- 214.98940 139.3
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