CID 1083205

606955-21-9

Structural Information

Molecular Formula
C20H18N4O3S
SMILES
CCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C20H18N4O3S/c1-3-23-18(21)16(28(26,27)14-9-7-13(2)8-10-14)12-15-19(23)22-17-6-4-5-11-24(17)20(15)25/h4-12,21H,3H2,1-2H3
InChIKey
NEFWKQLMAMXTLA-UHFFFAOYSA-N
Compound name
7-ethyl-6-imino-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

5
References

0
Patents

394.10995 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11723 191.7
[M+Na]+ 417.09917 209.1
[M+NH4]+ 412.14377 198.0
[M+K]+ 433.07311 199.2
[M-H]- 393.10267 195.5
[M+Na-2H]- 415.08462 200.0
[M]+ 394.10940 195.9
[M]- 394.11050 195.9
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.