CID 263876

Nsc98584

Structural Information

Molecular Formula
C15H15NO6S
SMILES
C1C2C(C(C1C3C2N3S(=O)(=O)C4=CC=CC=C4)C(=O)O)C(=O)O
InChI
InChI=1S/C15H15NO6S/c17-14(18)10-8-6-9(11(10)15(19)20)13-12(8)16(13)23(21,22)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H,17,18)(H,19,20)
InChIKey
BCOUISBXPBGKNA-UHFFFAOYSA-N
Compound name
3-(benzenesulfonyl)-3-azatricyclo[3.2.1.02,4]octane-6,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.062 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06928 171.9
[M+Na]+ 360.05122 181.4
[M-H]- 336.05472 175.9
[M+NH4]+ 355.09582 184.6
[M+K]+ 376.02516 176.1
[M+H-H2O]+ 320.05926 169.6
[M+HCOO]- 382.06020 181.1
[M+CH3COO]- 396.07585 205.6
[M+Na-2H]- 358.03667 172.1
[M]+ 337.06145 178.9
[M]- 337.06255 178.9
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.