CID 3153554

606964-71-0

Structural Information

Molecular Formula
C21H20N4O3S
SMILES
CCC(C)N1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C21H20N4O3S/c1-3-14(2)25-19(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(25)23-18-11-7-8-12-24(18)21(16)26/h4-14,22H,3H2,1-2H3
InChIKey
NKXBQBNUZDGBIQ-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-7-butan-2-yl-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

5
References

0
Patents

408.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13288 197.2
[M+Na]+ 431.11482 208.4
[M-H]- 407.11832 202.5
[M+NH4]+ 426.15942 205.9
[M+K]+ 447.08876 200.7
[M+H-H2O]+ 391.12286 187.1
[M+HCOO]- 453.12380 210.3
[M+CH3COO]- 467.13945 206.4
[M+Na-2H]- 429.10027 203.7
[M]+ 408.12505 202.5
[M]- 408.12615 202.5
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.