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 177.7
[M+Na]+ 387.92260 187.4
[M-H]- 363.92610 175.7
[M+NH4]+ 382.96720 192.3
[M+K]+ 403.89654 181.3
[M+H-H2O]+ 347.93064 175.9
[M+HCOO]- 409.93158 178.2
[M+CH3COO]- 423.94723 198.9
[M+Na-2H]- 385.90805 187.5
[M]+ 364.93283 183.4
[M]- 364.93393 183.4
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.