CID 3153553

607383-14-2

Structural Information

Molecular Formula
C21H19ClN4O3S
SMILES
CCC(C)N1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C21H19ClN4O3S/c1-3-13(2)26-19(23)17(30(28,29)15-9-7-14(22)8-10-15)12-16-20(26)24-18-6-4-5-11-25(18)21(16)27/h4-13,23H,3H2,1-2H3
InChIKey
FOBYVWQBFGEOAL-UHFFFAOYSA-N
Compound name
7-butan-2-yl-5-(4-chlorophenyl)sulfonyl-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

442.08664 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09392 201.9
[M+Na]+ 465.07586 219.5
[M+NH4]+ 460.12046 208.2
[M+K]+ 481.04980 209.3
[M-H]- 441.07936 205.5
[M+Na-2H]- 463.06131 209.7
[M]+ 442.08609 206.4
[M]- 442.08719 206.4
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.