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 194.7
[M+Na]+ 417.09917 207.7
[M-H]- 393.10267 200.6
[M+NH4]+ 412.14377 204.5
[M+K]+ 433.07311 199.6
[M+H-H2O]+ 377.10721 184.8
[M+HCOO]- 439.10815 209.1
[M+CH3COO]- 453.12380 204.7
[M+Na-2H]- 415.08462 201.7
[M]+ 394.10940 200.7
[M]- 394.11050 200.7
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.