CID 259142

Nsc88792

Structural Information

Molecular Formula
C17H16N2O8S
SMILES
CS(=O)(=O)OC1C(OC2C1OC3=NC(=O)C=CN23)COC(=O)C4=CC=CC=C4
InChI
InChI=1S/C17H16N2O8S/c1-28(22,23)27-13-11(9-24-16(21)10-5-3-2-4-6-10)25-15-14(13)26-17-18-12(20)7-8-19(15)17/h2-8,11,13-15H,9H2,1H3
InChIKey
CFTIULAQLRHLFJ-UHFFFAOYSA-N
Compound name
(5-methylsulfonyloxy-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.06274 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.07002 187.7
[M+Na]+ 431.05196 197.0
[M-H]- 407.05546 196.1
[M+NH4]+ 426.09656 199.1
[M+K]+ 447.02590 197.7
[M+H-H2O]+ 391.06000 182.9
[M+HCOO]- 453.06094 200.1
[M+CH3COO]- 467.07659 216.7
[M+Na-2H]- 429.03741 190.4
[M]+ 408.06219 198.1
[M]- 408.06329 198.1
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.