CID 1033247

606954-06-7

Structural Information

Molecular Formula
C24H23ClN4O3S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3C4CCCCC4)S(=O)(=O)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H23ClN4O3S/c1-15-6-5-13-28-22(15)27-23-19(24(28)30)14-20(21(26)29(23)17-7-3-2-4-8-17)33(31,32)18-11-9-16(25)10-12-18/h5-6,9-14,17,26H,2-4,7-8H2,1H3
InChIKey
DSQGPIWXDRYVHD-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-7-cyclohexyl-6-imino-11-methyl-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

0
References

0
Patents

482.11795 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.12523 214.0
[M+Na]+ 505.10717 224.6
[M-H]- 481.11067 221.4
[M+NH4]+ 500.15177 220.3
[M+K]+ 521.08111 215.5
[M+H-H2O]+ 465.11521 202.9
[M+HCOO]- 527.11615 219.5
[M+CH3COO]- 541.13180 221.4
[M+Na-2H]- 503.09262 217.8
[M]+ 482.11740 217.3
[M]- 482.11850 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.