CID 1033244

606958-77-4

Structural Information

Molecular Formula
C22H22N4O3S
SMILES
CCCN1C2=C(C=C(C1=N)S(=O)(=O)C3=CC=C(C=C3)C)C(=O)N4C=CC=C(C4=N2)C
InChI
InChI=1S/C22H22N4O3S/c1-4-11-25-19(23)18(30(28,29)16-9-7-14(2)8-10-16)13-17-21(25)24-20-15(3)6-5-12-26(20)22(17)27/h5-10,12-13,23H,4,11H2,1-3H3
InChIKey
MEMQSKPYPZTSIR-UHFFFAOYSA-N
Compound name
6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-propyl-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

422.14127 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14855 201.4
[M+Na]+ 445.13049 218.8
[M+NH4]+ 440.17509 207.4
[M+K]+ 461.10443 208.6
[M-H]- 421.13399 205.2
[M+Na-2H]- 443.11594 209.0
[M]+ 422.14072 205.7
[M]- 422.14182 205.7
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.