CID 3862197

606964-49-2

Structural Information

Molecular Formula
C23H23ClN4O3S
SMILES
CCCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=C(C4=N2)C
InChI
InChI=1S/C23H23ClN4O3S/c1-3-4-5-12-27-20(25)19(32(30,31)17-10-8-16(24)9-11-17)14-18-22(27)26-21-15(2)7-6-13-28(21)23(18)29/h6-11,13-14,25H,3-5,12H2,1-2H3
InChIKey
JBHDJZSGYLNUCZ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-6-imino-11-methyl-7-pentyl-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

8
References

0
Patents

470.11795 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.12523 212.8
[M+Na]+ 493.10717 230.8
[M+NH4]+ 488.15177 218.9
[M+K]+ 509.08111 219.3
[M-H]- 469.11067 216.6
[M+Na-2H]- 491.09262 220.1
[M]+ 470.11740 217.5
[M]- 470.11850 217.5
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.