CID 2938520

606959-12-0

Structural Information

Molecular Formula
C22H22N4O4S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCCOC)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O4S/c1-15-8-6-11-26-20(15)24-21-17(22(26)27)14-18(19(23)25(21)12-7-13-30-2)31(28,29)16-9-4-3-5-10-16/h3-6,8-11,14,23H,7,12-13H2,1-2H3
InChIKey
VKFHYVVKFJIKNI-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-7-(3-methoxypropyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

438.13617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14345 203.3
[M+Na]+ 461.12539 219.8
[M+NH4]+ 456.16999 208.7
[M+K]+ 477.09933 210.0
[M-H]- 437.12889 206.6
[M+Na-2H]- 459.11084 210.7
[M]+ 438.13562 207.2
[M]- 438.13672 207.2
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

No patent data available for this compound.