CID 1083203

500144-41-2

Structural Information

Molecular Formula
C19H16N4O3S
SMILES
CCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C19H16N4O3S/c1-2-22-17(20)15(27(25,26)13-8-4-3-5-9-13)12-14-18(22)21-16-10-6-7-11-23(16)19(14)24/h3-12,20H,2H2,1H3
InChIKey
YBIIMRSBHJYLAS-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-ethyl-6-imino-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

10
References

0
Patents

380.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10158 189.5
[M+Na]+ 403.08352 202.2
[M-H]- 379.08702 195.2
[M+NH4]+ 398.12812 199.6
[M+K]+ 419.05746 194.2
[M+H-H2O]+ 363.09156 179.7
[M+HCOO]- 425.09250 204.4
[M+CH3COO]- 439.10815 199.7
[M+Na-2H]- 401.06897 197.8
[M]+ 380.09375 194.8
[M]- 380.09485 194.8
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.