CID 397697

Nsc706098

Structural Information

Molecular Formula
C22H24N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC(CC2=CC=CC=C2)N3C=C(C(=O)NC3=O)C
InChI
InChI=1S/C22H24N2O6S/c1-16-8-10-19(11-9-16)31(27,28)30-13-12-29-20(14-18-6-4-3-5-7-18)24-15-17(2)21(25)23-22(24)26/h3-11,15,20H,12-14H2,1-2H3,(H,23,25,26)
InChIKey
ZAURGEWLQJRVOS-UHFFFAOYSA-N
Compound name
2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-phenylethoxy]ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.1355 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.14278 203.5
[M+Na]+ 467.12472 210.7
[M-H]- 443.12822 209.5
[M+NH4]+ 462.16932 209.0
[M+K]+ 483.09866 205.1
[M+H-H2O]+ 427.13276 192.9
[M+HCOO]- 489.13370 216.4
[M+CH3COO]- 503.14935 224.3
[M+Na-2H]- 465.11017 204.7
[M]+ 444.13495 209.7
[M]- 444.13605 209.7
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.