CID 1083213

606952-12-9

Structural Information

Molecular Formula
C23H18N4O4S
SMILES
CC1=CN2C(=NC3=C(C2=O)C=C(C(=N)N3CC4=CC=CO4)S(=O)(=O)C5=CC=CC=C5)C=C1
InChI
InChI=1S/C23H18N4O4S/c1-15-9-10-20-25-22-18(23(28)26(20)13-15)12-19(32(29,30)17-7-3-2-4-8-17)21(24)27(22)14-16-6-5-11-31-16/h2-13,24H,14H2,1H3
InChIKey
MDZXNGSQWBAQAK-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-(furan-2-ylmethyl)-6-imino-13-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

8
References

0
Patents

446.1049 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11218 203.3
[M+Na]+ 469.09412 220.9
[M+NH4]+ 464.13872 209.3
[M+K]+ 485.06806 213.2
[M-H]- 445.09762 209.8
[M+Na-2H]- 467.07957 212.0
[M]+ 446.10435 208.3
[M]- 446.10545 208.3
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.