CID 66511

82-65-5

Structural Information

Molecular Formula
C10H7NO8S3
SMILES
C1=CC2=C3C(=C1)S(=O)(=O)NC3=C(C=C2S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C10H7NO8S3/c12-20(13)6-3-1-2-5-7(21(14,15)16)4-8(22(17,18)19)10(11-20)9(5)6/h1-4,11H,(H,14,15,16)(H,17,18,19)
InChIKey
SOEOLOYSOQPCII-UHFFFAOYSA-N
Compound name
2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene-5,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.93338 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.94066 177.8
[M+Na]+ 387.92260 184.9
[M+NH4]+ 382.96720 183.0
[M+K]+ 403.89654 178.4
[M-H]- 363.92610 173.2
[M+Na-2H]- 385.90805 178.7
[M]+ 364.93283 178.6
[M]- 364.93393 178.6
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.