CID 3153550

489464-54-2

Structural Information

Molecular Formula
C20H16N4O3S
SMILES
C=CCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C20H16N4O3S/c1-2-11-24-18(21)16(28(26,27)14-8-4-3-5-9-14)13-15-19(24)22-17-10-6-7-12-23(17)20(15)25/h2-10,12-13,21H,1,11H2
InChIKey
GYYONICNNLCYMH-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-6-imino-7-prop-2-enyl-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

392.0943 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.10158 193.2
[M+Na]+ 415.08352 205.6
[M-H]- 391.08702 198.7
[M+NH4]+ 410.12812 202.7
[M+K]+ 431.05746 196.9
[M+H-H2O]+ 375.09156 183.2
[M+HCOO]- 437.09250 207.8
[M+CH3COO]- 451.10815 203.0
[M+Na-2H]- 413.06897 201.0
[M]+ 392.09375 198.1
[M]- 392.09485 198.1
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.