CID 3797486

606961-68-6

Structural Information

Molecular Formula
C23H24N4O3S
SMILES
CCCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=C(C4=N2)C
InChI
InChI=1S/C23H24N4O3S/c1-4-5-12-26-20(24)19(31(29,30)17-10-8-15(2)9-11-17)14-18-22(26)25-21-16(3)7-6-13-27(21)23(18)28/h6-11,13-14,24H,4-5,12H2,1-3H3
InChIKey
IXCNWOFPRQTJSU-UHFFFAOYSA-N
Compound name
7-butyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-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

436.15692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.16420 205.7
[M+Na]+ 459.14614 222.8
[M+NH4]+ 454.19074 211.5
[M+K]+ 475.12008 212.4
[M-H]- 435.14964 209.5
[M+Na-2H]- 457.13159 213.0
[M]+ 436.15637 209.9
[M]- 436.15747 209.9
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.