CID 4636985

606958-26-3

Structural Information

Molecular Formula
C21H19ClN4O4S
SMILES
CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOC)S(=O)(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H19ClN4O4S/c1-13-4-3-9-26-19(13)24-20-16(21(26)27)12-17(18(23)25(20)10-11-30-2)31(28,29)15-7-5-14(22)6-8-15/h3-9,12,23H,10-11H2,1-2H3
InChIKey
MSZMRTYVGVQCLN-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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

2
References

0
Patents

458.08154 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.08882 207.0
[M+Na]+ 481.07076 224.8
[M+NH4]+ 476.11536 212.8
[M+K]+ 497.04470 214.4
[M-H]- 457.07426 210.4
[M+Na-2H]- 479.05621 214.3
[M]+ 458.08099 211.4
[M]- 458.08209 211.4
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.