CID 502053

5,7-bis(tosyloxy)-4-propylcoumarin

Structural Information

Molecular Formula
C26H24O8S2
SMILES
CCCC1=CC(=O)OC2=C1C(=CC(=C2)OS(=O)(=O)C3=CC=C(C=C3)C)OS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C26H24O8S2/c1-4-5-19-14-25(27)32-23-15-20(33-35(28,29)21-10-6-17(2)7-11-21)16-24(26(19)23)34-36(30,31)22-12-8-18(3)9-13-22/h6-16H,4-5H2,1-3H3
InChIKey
GHEYHRDRHQRXTI-UHFFFAOYSA-N
Compound name
[5-(4-methylphenyl)sulfonyloxy-2-oxo-4-propylchromen-7-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

528.09125 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.09853 223.2
[M+Na]+ 551.08047 231.5
[M-H]- 527.08397 234.0
[M+NH4]+ 546.12507 228.6
[M+K]+ 567.05441 227.9
[M+H-H2O]+ 511.08851 213.4
[M+HCOO]- 573.08945 232.7
[M+CH3COO]- 587.10510 240.9
[M+Na-2H]- 549.06592 228.0
[M]+ 528.09070 234.3
[M]- 528.09180 234.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe