CID 388548

Nsc683539

Structural Information

Molecular Formula
C10H5NO5S
SMILES
C1=CC2=C(C=CC3=C2C(=C1)S(=O)(=O)O3)[N+](=O)[O-]
InChI
InChI=1S/C10H5NO5S/c12-11(13)7-4-5-8-10-6(7)2-1-3-9(10)17(14,15)16-8/h1-5H
InChIKey
LBUZGRSPGBLKCS-UHFFFAOYSA-N
Compound name
9-nitro-2-oxa-3lambda6-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene 3,3-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

250.98885 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.99613 145.4
[M+Na]+ 273.97807 155.9
[M-H]- 249.98157 151.9
[M+NH4]+ 269.02267 167.0
[M+K]+ 289.95201 150.1
[M+H-H2O]+ 233.98611 145.5
[M+HCOO]- 295.98705 164.6
[M+CH3COO]- 310.00270 183.8
[M+Na-2H]- 271.96352 155.9
[M]+ 250.98830 150.3
[M]- 250.98940 150.3
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