CID 1083204

578005-66-0

Structural Information

Molecular Formula
C19H15ClN4O3S
SMILES
CCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C19H15ClN4O3S/c1-2-23-17(21)15(28(26,27)13-8-6-12(20)7-9-13)11-14-18(23)22-16-5-3-4-10-24(16)19(14)25/h3-11,21H,2H2,1H3
InChIKey
AQBSQHRXYILVSB-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)sulfonyl-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

3
References

0
Patents

414.05533 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.06261 195.3
[M+Na]+ 437.04455 209.2
[M-H]- 413.04805 201.2
[M+NH4]+ 432.08915 205.2
[M+K]+ 453.01849 200.5
[M+H-H2O]+ 397.05259 186.1
[M+HCOO]- 459.05353 205.5
[M+CH3COO]- 473.06918 205.4
[M+Na-2H]- 435.03000 202.5
[M]+ 414.05478 203.2
[M]- 414.05588 203.2
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.