CID 240496

6341-50-0

Structural Information

Molecular Formula
C14H16N2O5S
SMILES
C1CC[C@H]2[C@H](C1)C(=O)N(C(=O)N2)OS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C14H16N2O5S/c17-13-11-8-4-5-9-12(11)15-14(18)16(13)21-22(19,20)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2,(H,15,18)/t11-,12-/m0/s1
InChIKey
DMZBCSVZDOQNJJ-RYUDHWBXSA-N
Compound name
[(4aS,8aS)-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08528 170.7
[M+Na]+ 347.06722 176.6
[M-H]- 323.07072 173.1
[M+NH4]+ 342.11182 182.2
[M+K]+ 363.04116 172.3
[M+H-H2O]+ 307.07526 162.9
[M+HCOO]- 369.07620 178.7
[M+CH3COO]- 383.09185 199.9
[M+Na-2H]- 345.05267 173.7
[M]+ 324.07745 168.1
[M]- 324.07855 168.1
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.