CID 3153554

606964-71-0

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CCC(C)N1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C21H20N4O3S/c1-3-14(2)25-19(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(25)23-18-11-7-8-12-24(18)21(16)26/h4-14,22H,3H2,1-2H3
InChIKey
NKXBQBNUZDGBIQ-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-butan-2-yl-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

5
References

0
Patents

408.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 193.7
[M+Na]+ 431.11482 210.2
[M+NH4]+ 426.15942 199.8
[M+K]+ 447.08876 200.9
[M-H]- 407.11832 197.2
[M+Na-2H]- 429.10027 201.9
[M]+ 408.12505 197.7
[M]- 408.12615 197.7
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.