CID 2937830

371128-15-3

Structural Information

Molecular Formula
C22H22N4O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=CC3=C(N=C4C(=CC=CN4C3=O)C)N(C2=N)CCOC
InChI
InChI=1S/C22H22N4O4S/c1-14-6-8-16(9-7-14)31(28,29)18-13-17-21(25(19(18)23)11-12-30-3)24-20-15(2)5-4-10-26(20)22(17)27/h4-10,13,23H,11-12H2,1-3H3
InChIKey
RHALDMDMBKKXDS-UHFFFAOYSA-N
Compound name
6-imino-7-(2-methoxyethyl)-11-methyl-5-(4-methylphenyl)sulfonyl-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

438.13617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14345 204.5
[M+Na]+ 461.12539 221.3
[M+NH4]+ 456.16999 209.9
[M+K]+ 477.09933 211.7
[M-H]- 437.12889 207.8
[M+Na-2H]- 459.11084 211.6
[M]+ 438.13562 208.4
[M]- 438.13672 208.4
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.