CID 3153552

606961-73-3

Structural Information

Molecular Formula
C22H22N4O4S
SMILES
CCOCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C22H22N4O4S/c1-2-30-14-8-13-26-20(23)18(31(28,29)16-9-4-3-5-10-16)15-17-21(26)24-19-11-6-7-12-25(19)22(17)27/h3-7,9-12,15,23H,2,8,13-14H2,1H3
InChIKey
HUPCUTRXWJQOKO-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-(3-ethoxypropyl)-6-imino-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

2
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 202.2
[M+Na]+ 461.12539 218.3
[M+NH4]+ 456.16999 207.6
[M+K]+ 477.09933 208.4
[M-H]- 437.12889 205.4
[M+Na-2H]- 459.11084 209.9
[M]+ 438.13562 205.9
[M]- 438.13672 205.9
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.